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PUBCHEM-ZINC00419184

 MMsINC code: MMs02680253
Type: Neutral
Formula: C9H12N4O3
SMILES:   O=C(N1CCCC1)Cn1cc([N+](=O)[O-])nc1
InChI:   InChI=1/C9H12N4O3/c14-9(12-3-1-2-4-12)6-11-5-8(10-7-11)13(15)16/h5,7H,1-4,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.22 g/mol  logS: -1.60356  SlogP: 0.6801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933576  Sterimol/B1: 2.65301  Sterimol/B2: 3.44726  Sterimol/B3: 3.47799
  Sterimol/B4: 4.12012  Sterimol/L: 14.1787 
 
 Surface and Volume Properties
  Accessible surface: 429.535  Positive charged surface: 274.136  Negative charged surface: 155.399  Volume: 198.875
  Hydrophobic surface: 267.669  Hydrophilic surface: 161.866
 
 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.