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IBS-ZINC03893263

 MMsINC code: MMs01872162
Type: Neutral
Formula: C9H8ClN5O3
SMILES:   Clc1nc(NCc2occc2)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C9H8ClN5O3/c10-9-13-7(11)6(15(16)17)8(14-9)12-4-5-2-1-3-18-5/h1-3H,4H2,(H3,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.648 g/mol  logS: -4.07333  SlogP: 2.0919  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.055478  Sterimol/B1: 2.99541  Sterimol/B2: 3.503  Sterimol/B3: 3.91836
  Sterimol/B4: 6.28513  Sterimol/L: 13.54 
 
 Surface and Volume Properties
  Accessible surface: 463.03  Positive charged surface: 191.422  Negative charged surface: 271.608  Volume: 212.75
  Hydrophobic surface: 255.108  Hydrophilic surface: 207.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.