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AURORAFEINCHEMIE-ZINC02092763

 MMsINC code: MMs00449513
Type: Neutral
Formula: C21H19N5O
SMILES:   O=C(N\N=C\c1c2ncccc2ccc1)C(N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H19N5O/c22-18(11-16-12-24-19-9-2-1-8-17(16)19)21(27)26-25-13-15-6-3-5-14-7-4-10-23-20(14)15/h1-10,12-13,18,24H,11,22H2,(H,26,27)/b25-13+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.417 g/mol  logS: -4.16942  SlogP: 2.73617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137355  Sterimol/B1: 2.41123  Sterimol/B2: 3.32197  Sterimol/B3: 3.85509
  Sterimol/B4: 6.67866  Sterimol/L: 19.5012 
 
 Surface and Volume Properties
  Accessible surface: 636.306  Positive charged surface: 402.732  Negative charged surface: 224.566  Volume: 347.875
  Hydrophobic surface: 472.543  Hydrophilic surface: 163.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00449514
AURORAFEINCHEMIE-ZINC02092763