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ASINEX-ZINC03984225

 MMsINC code: MMs00294922
Type: Neutral
Formula: C12H12N4O2
SMILES:   OC(=O)C1NC(c2nc[nH]c2C1)c1cccnc1
InChI:   InChI=1/C12H12N4O2/c17-12(18)9-4-8-11(15-6-14-8)10(16-9)7-2-1-3-13-5-7/h1-3,5-6,9-10,16H,4H2,(H,14,15)(H,17,18)/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.254 g/mol  logS: -0.72491  SlogP: 0.58847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200109  Sterimol/B1: 2.78653  Sterimol/B2: 3.65048  Sterimol/B3: 4.37769
  Sterimol/B4: 5.61086  Sterimol/L: 12.1562 
 
 Surface and Volume Properties
  Accessible surface: 435.202  Positive charged surface: 332.687  Negative charged surface: 102.514  Volume: 219.75
  Hydrophobic surface: 274.965  Hydrophilic surface: 160.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.