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COMGENEX-ZINC06775739

 MMsINC code: MMs01207933
Type: Neutral
Formula: C16H16N4O2
SMILES:   o1c2cc(ccc2nc1-c1cccnc1NC(=O)NCC)C
InChI:   InChI=1/C16H16N4O2/c1-3-17-16(21)20-14-11(5-4-8-18-14)15-19-12-7-6-10(2)9-13(12)22-15/h4-9H,3H2,1-2H3,(H2,17,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.33 g/mol  logS: -4.59811  SlogP: 3.33962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354473  Sterimol/B1: 1.969  Sterimol/B2: 2.68758  Sterimol/B3: 3.69316
  Sterimol/B4: 10.5639  Sterimol/L: 15.1428 
 
 Surface and Volume Properties
  Accessible surface: 559.433  Positive charged surface: 378.353  Negative charged surface: 181.081  Volume: 281
  Hydrophobic surface: 435.132  Hydrophilic surface: 124.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.