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CHEMBLOCK-ZINC00053600

 MMsINC code: MMs00490361
Type: Neutral
Formula: C12H10N4O2
SMILES:   O=C1N(CCc2nc[nH]n2)C(=O)c2c1cccc2
InChI:   InChI=1/C12H10N4O2/c17-11-8-3-1-2-4-9(8)12(18)16(11)6-5-10-13-7-14-15-10/h1-4,7H,5-6H2,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.238 g/mol  logS: -2.19442  SlogP: 0.64337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230637  Sterimol/B1: 2.4622  Sterimol/B2: 2.98186  Sterimol/B3: 3.27902
  Sterimol/B4: 4.71637  Sterimol/L: 14.9471 
 
 Surface and Volume Properties
  Accessible surface: 455.097  Positive charged surface: 282.864  Negative charged surface: 172.233  Volume: 215.375
  Hydrophobic surface: 294.903  Hydrophilic surface: 160.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.