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NCID-ZINC01699773

 MMsINC code: MMs02329742
Type: Neutral
Formula: C9H8N4O3
SMILES:   O=C(n1ncc2c1cc([N+](=O)[O-])cc2)NC
InChI:   InChI=1/C9H8N4O3/c1-10-9(14)12-8-4-7(13(15)16)3-2-6(8)5-11-12/h2-5H,1H3,(H,10,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.188 g/mol  logS: -2.58037  SlogP: 1.132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00776256  Sterimol/B1: 2.375  Sterimol/B2: 2.37511  Sterimol/B3: 4.24892
  Sterimol/B4: 5.90752  Sterimol/L: 13.0227 
 
 Surface and Volume Properties
  Accessible surface: 400.405  Positive charged surface: 228.134  Negative charged surface: 166.643  Volume: 186.125
  Hydrophobic surface: 254.787  Hydrophilic surface: 145.618
 
 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.