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NCID-ZINC01562770

 MMsINC code: MMs02224669
Type: Neutral
Formula: C12H10N4O2
SMILES:   O1CCn2c(nc3c2cc2N=CNC(=O)c2c3)C1
InChI:   InChI=1/C12H10N4O2/c17-12-7-3-9-10(4-8(7)13-6-14-12)16-1-2-18-5-11(16)15-9/h3-4,6H,1-2,5H2,(H,13,14,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.238 g/mol  logS: -2.4983  SlogP: 1.5025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177754  Sterimol/B1: 2.53369  Sterimol/B2: 2.66037  Sterimol/B3: 2.77325
  Sterimol/B4: 5.26164  Sterimol/L: 13.096 
 
 Surface and Volume Properties
  Accessible surface: 419.545  Positive charged surface: 304.188  Negative charged surface: 115.357  Volume: 210.875
  Hydrophobic surface: 246.562  Hydrophilic surface: 172.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.