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KEYORGANICS-ZINC04073199

 MMsINC code: MMs02121143
Type: Neutral
Formula: C10H9ClN4O2
SMILES:   Clc1ccc(-n2ncc([N+](=O)[O-])c2NC)cc1
InChI:   InChI=1/C10H9ClN4O2/c1-12-10-9(15(16)17)6-13-14(10)8-4-2-7(11)3-5-8/h2-6,12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.661 g/mol  logS: -3.17103  SlogP: 2.4756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863213  Sterimol/B1: 2.30802  Sterimol/B2: 2.55641  Sterimol/B3: 4.0295
  Sterimol/B4: 6.2011  Sterimol/L: 14.1535 
 
 Surface and Volume Properties
  Accessible surface: 425.17  Positive charged surface: 203.706  Negative charged surface: 221.464  Volume: 211.25
  Hydrophobic surface: 320.52  Hydrophilic surface: 104.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.