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BACHEM-ZINC02384936

 MMsINC code: MMs00482925
Type: Neutral
Formula: C8H12N4O3
SMILES:   OC(=O)CNC(=O)C(N)Cc1nc[nH]c1
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9884 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: 0.0690644  Sterimol/B1: 2.34601  Sterimol/B2: 3.66392  Sterimol/B3: 3.95424
  Sterimol/B4: 3.96867  Sterimol/L: 14.2003 
 
 Surface and Volume Properties
  Accessible surface: 428.166  Positive charged surface: 308.955  Negative charged surface: 119.211  Volume: 186.625
  Hydrophobic surface: 165.08  Hydrophilic surface: 263.086
 
 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.