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AURORAFEINCHEMIE-ZINC02092763

 MMsINC code: MMs00449514
Type: Ionized
Formula: C21H20N5O+
SMILES:   O=C(N\N=C\c1c2ncccc2ccc1)C([NH3+])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)/p+1/b25-13+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.425 g/mol  logS: -4.14503  SlogP: 2.01937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308514  Sterimol/B1: 2.097  Sterimol/B2: 3.32025  Sterimol/B3: 5.11295
  Sterimol/B4: 6.29205  Sterimol/L: 19.608 
 
 Surface and Volume Properties
  Accessible surface: 648.87  Positive charged surface: 417.377  Negative charged surface: 224.026  Volume: 351.375
  Hydrophobic surface: 473.992  Hydrophilic surface: 174.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00449513
AURORAFEINCHEMIE-ZINC02092763