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CHEMBRIDGE-ZINC02903606

 MMsINC code: MMs00739798
Type: Neutral
Formula: C9H10ClN3O
SMILES:   Clc1cc2nc([nH]c2cc1)NCCO
InChI:   InChI=1/C9H10ClN3O/c10-6-1-2-7-8(5-6)13-9(12-7)11-3-4-14/h1-2,5,14H,3-4H2,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.652 g/mol  logS: -2.73453  SlogP: 1.6205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192232  Sterimol/B1: 2.65767  Sterimol/B2: 2.66129  Sterimol/B3: 3.12223
  Sterimol/B4: 4.75715  Sterimol/L: 14.3986 
 
 Surface and Volume Properties
  Accessible surface: 412.524  Positive charged surface: 243.988  Negative charged surface: 168.536  Volume: 188
  Hydrophobic surface: 283.121  Hydrophilic surface: 129.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.