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COMGENEX-ZINC06662907

 MMsINC code: MMs01176027
Type: Neutral
Formula: C15H14N4O2
SMILES:   o1nccc1C(=O)N(Cc1[nH]ccn1)c1ccccc1C
InChI:   InChI=1/C15H14N4O2/c1-11-4-2-3-5-12(11)19(10-14-16-8-9-17-14)15(20)13-6-7-18-21-13/h2-9H,10H2,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.303 g/mol  logS: -2.41256  SlogP: 2.81952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264996  Sterimol/B1: 2.14596  Sterimol/B2: 4.47316  Sterimol/B3: 5.44192
  Sterimol/B4: 6.28646  Sterimol/L: 12.0061 
 
 Surface and Volume Properties
  Accessible surface: 475.392  Positive charged surface: 311.465  Negative charged surface: 163.927  Volume: 262.125
  Hydrophobic surface: 366.37  Hydrophilic surface: 109.022
 
 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.