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PUBCHEM-ZINC00339459

 MMsINC code: MMs02658844
Type: Neutral
Formula: C9H10N4O3
SMILES:   O(C)c1nc2N(C)C(=O)N(C)C(=O)c2nc1
InChI:   InChI=1/C9H10N4O3/c1-12-7-6(8(14)13(2)9(12)15)10-4-5(11-7)16-3/h4H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.204 g/mol  logS: -0.03546  SlogP: 0.127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023063  Sterimol/B1: 2.18568  Sterimol/B2: 2.37584  Sterimol/B3: 2.5132
  Sterimol/B4: 7.08704  Sterimol/L: 12.7469 
 
 Surface and Volume Properties
  Accessible surface: 400.949  Positive charged surface: 327.032  Negative charged surface: 73.9174  Volume: 191.375
  Hydrophobic surface: 272.669  Hydrophilic surface: 128.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.