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NCID-ZINC01568604

 MMsINC code: MMs02229388
Type: Neutral
Formula: C9H15N3O4
SMILES:   O(C(OCC)Cn1ccnc1[N+](=O)[O-])CC
InChI:   InChI=1/C9H15N3O4/c1-3-15-8(16-4-2)7-11-6-5-10-9(11)12(13)14/h5-6,8H,3-4,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.236 g/mol  logS: -2.09551  SlogP: 1.4568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159881  Sterimol/B1: 2.09491  Sterimol/B2: 2.78707  Sterimol/B3: 4.35175
  Sterimol/B4: 7.22112  Sterimol/L: 12.4378 
 
 Surface and Volume Properties
  Accessible surface: 443.406  Positive charged surface: 296.658  Negative charged surface: 146.749  Volume: 211.25
  Hydrophobic surface: 283.118  Hydrophilic surface: 160.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.