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PUBCHEM-ZINC04608298

 MMsINC code: MMs03141150
Type: Neutral
Formula: C15H14N4O2
SMILES:   o1nccc1C(=O)N(Cc1ccccc1)Cc1[nH]ccn1
InChI:   InChI=1/C15H14N4O2/c20-15(13-6-7-18-21-13)19(11-14-16-8-9-17-14)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.303 g/mol  logS: -2.19613  SlogP: 2.7731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105366  Sterimol/B1: 2.6992  Sterimol/B2: 4.24609  Sterimol/B3: 5.64562
  Sterimol/B4: 5.72045  Sterimol/L: 13.6468 
 
 Surface and Volume Properties
  Accessible surface: 499.957  Positive charged surface: 318.139  Negative charged surface: 181.817  Volume: 265
  Hydrophobic surface: 393.956  Hydrophilic surface: 106.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.