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AURORAFEINCHEMIE-ZINC05119443

 MMsINC code: MMs00472347
Type: Neutral
Formula: C15H16N4O
SMILES:   O=C(N\N=C\c1c2ncccc2ccc1)C1NCCC1
InChI:   InChI=1/C15H16N4O/c20-15(13-7-3-8-16-13)19-18-10-12-5-1-4-11-6-2-9-17-14(11)12/h1-2,4-6,9-10,13,16H,3,7-8H2,(H,19,20)/b18-10+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -2.67811  SlogP: 1.4369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298462  Sterimol/B1: 2.80901  Sterimol/B2: 3.19022  Sterimol/B3: 3.22294
  Sterimol/B4: 7.18918  Sterimol/L: 15.5522 
 
 Surface and Volume Properties
  Accessible surface: 516.3  Positive charged surface: 365.088  Negative charged surface: 145.676  Volume: 262
  Hydrophobic surface: 410.028  Hydrophilic surface: 106.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00472348
AURORAFEINCHEMIE-ZINC05119443