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PUBCHEM-ZINC05342011

 MMsINC code: MMs03244784
Type: Neutral
Formula: C10H13N3O2
SMILES:   O(C(=O)c1ccc(nc1)\N=C\N(C)C)C
InChI:   InChI=1/C10H13N3O2/c1-13(2)7-12-9-5-4-8(6-11-9)10(14)15-3/h4-7H,1-3H3/b12-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -0.90688  SlogP: 1.0896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110933  Sterimol/B1: 2.37592  Sterimol/B2: 2.51318  Sterimol/B3: 3.26355
  Sterimol/B4: 4.60392  Sterimol/L: 14.9501 
 
 Surface and Volume Properties
  Accessible surface: 446.421  Positive charged surface: 376.051  Negative charged surface: 70.3706  Volume: 203.75
  Hydrophobic surface: 372.962  Hydrophilic surface: 73.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.