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PUBCHEM-ZINC05551489

 MMsINC code: MMs03304817
Type: Neutral
Formula: C9H13N3O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])n(c1)CCCCC
InChI:   InChI=1/C9H13N3O4/c1-2-3-4-5-10-7-8(11(13)14)6-9(10)12(15)16/h6-7H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -3.17325  SlogP: 2.7611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636402  Sterimol/B1: 2.67987  Sterimol/B2: 3.40581  Sterimol/B3: 4.18288
  Sterimol/B4: 5.52976  Sterimol/L: 14.3808 
 
 Surface and Volume Properties
  Accessible surface: 432.918  Positive charged surface: 212.496  Negative charged surface: 220.422  Volume: 202.25
  Hydrophobic surface: 242.082  Hydrophilic surface: 190.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.