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PUBCHEM-ZINC06379096

 MMsINC code: MMs03692370
Type: Neutral
Formula: C10H9N3O2
SMILES:   O(C(=O)\C=C\c1c-2[nH]ccnc-2nc1)C
InChI:   InChI=1/C10H9N3O2/c1-15-8(14)3-2-7-6-13-10-9(7)11-4-5-12-10/h2-6,11H,1H3/b3-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.201 g/mol  logS: -1.72447  SlogP: 1.0957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00533365  Sterimol/B1: 2.37431  Sterimol/B2: 2.37482  Sterimol/B3: 3.45009
  Sterimol/B4: 4.60145  Sterimol/L: 14.8866 
 
 Surface and Volume Properties
  Accessible surface: 408.613  Positive charged surface: 268.211  Negative charged surface: 140.402  Volume: 188.375
  Hydrophobic surface: 279.206  Hydrophilic surface: 129.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.