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CHEMBLOCK-ZINC06668685

 MMsINC code: MMs00582939
Type: Neutral
Formula: C14H12N4O2
SMILES:   o1cccc1C(=O)Nc1ccc(cc1)-c1nncn1C
InChI:   InChI=1/C14H12N4O2/c1-18-9-15-17-13(18)10-4-6-11(7-5-10)16-14(19)12-3-2-8-20-12/h2-9H,1H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=67.5663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.276 g/mol  logS: -4.28461  SlogP: 2.6866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181972  Sterimol/B1: 2.14147  Sterimol/B2: 2.21186  Sterimol/B3: 3.27405
  Sterimol/B4: 5.97215  Sterimol/L: 16.9087 
 
 Surface and Volume Properties
  Accessible surface: 486.546  Positive charged surface: 284.807  Negative charged surface: 201.739  Volume: 246
  Hydrophobic surface: 388.603  Hydrophilic surface: 97.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.