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NANOSIN-ZINC04534909

 MMsINC code: MMs02207789
Type: Neutral
Formula: C9H10N4O3
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2NC(C)C
InChI:   InChI=1/C9H10N4O3/c1-5(2)10-6-3-4-7(13(14)15)9-8(6)11-16-12-9/h3-5,10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.26 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: 0.0690525  Sterimol/B1: 2.44866  Sterimol/B2: 4.09094  Sterimol/B3: 4.25769
  Sterimol/B4: 4.39055  Sterimol/L: 12.7623 
 
 Surface and Volume Properties
  Accessible surface: 400.527  Positive charged surface: 211.691  Negative charged surface: 188.836  Volume: 190.625
  Hydrophobic surface: 173.866  Hydrophilic surface: 226.661
 
 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.