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CHEMBRIDGE-ZINC04093892

MMsINC code: MMs00761489

Type: Neutral
Formula: C9H10N4O3
SMILES:   o1nc2c(n1)ccc([N+](=O)[O-])c2NC(C)C
InChI:   InChI=1/C9H10N4O3/c1-5(2)10-9-7(13(14)15)4-3-6-8(9)12-16-11-6/h3-5,10H,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=152.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.204 g/mol  logS: -3.08064  SlogP: 1.9513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11764  Sterimol/B1: 2.31249  Sterimol/B2: 4.03813  Sterimol/B3: 4.33699
  Sterimol/B4: 5.89541  Sterimol/L: 10.9191 
 
 Surface and Volume Properties
  Accessible surface: 386.562  Positive charged surface: 203.504  Negative charged surface: 183.058  Volume: 189.75
  Hydrophobic surface: 181.111  Hydrophilic surface: 205.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.