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PUBCHEM-ZINC04533539

 MMsINC code: MMs03130733
Type: Neutral
Formula: C8H12N4O3
SMILES:   OC(=O)CNC(=O)C(N)Cc1[nH]cnc1
InChI:   InChI=1/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.209 g/mol  logS: -0.03682  SlogP: -1.51973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501462  Sterimol/B1: 2.23496  Sterimol/B2: 2.55199  Sterimol/B3: 3.37764
  Sterimol/B4: 5.57856  Sterimol/L: 14.5351 
 
 Surface and Volume Properties
  Accessible surface: 422.24  Positive charged surface: 311.712  Negative charged surface: 110.528  Volume: 190.25
  Hydrophobic surface: 178.327  Hydrophilic surface: 243.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.