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CHEMBRIDGE-ZINC03996099

 MMsINC code: MMs00758109
Type: Neutral
Formula: C10H12N4O3
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2N(CC)CC
InChI:   InChI=1/C10H12N4O3/c1-3-13(4-2)7-5-6-8(14(15)16)10-9(7)11-17-12-10/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.231 g/mol  logS: -3.21159  SlogP: 1.9772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218258  Sterimol/B1: 2.47864  Sterimol/B2: 2.95805  Sterimol/B3: 4.7412
  Sterimol/B4: 5.03209  Sterimol/L: 12.3567 
 
 Surface and Volume Properties
  Accessible surface: 420.558  Positive charged surface: 232.913  Negative charged surface: 187.645  Volume: 205.625
  Hydrophobic surface: 205.62  Hydrophilic surface: 214.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.