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IBS-ZINC02436342

 MMsINC code: MMs01863631
Type: Neutral
Formula: C10H11ClN4O
SMILES:   Clc1cc(N2CCCC2)c(N)c2nonc12
InChI:   InChI=1/C10H11ClN4O/c11-6-5-7(15-3-1-2-4-15)8(12)10-9(6)13-16-14-10/h5H,1-4,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.678 g/mol  logS: -2.77449  SlogP: 2.0586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123306  Sterimol/B1: 3.3664  Sterimol/B2: 3.39147  Sterimol/B3: 4.34858
  Sterimol/B4: 5.5909  Sterimol/L: 11.8047 
 
 Surface and Volume Properties
  Accessible surface: 408.784  Positive charged surface: 253.129  Negative charged surface: 155.654  Volume: 201.25
  Hydrophobic surface: 248.802  Hydrophilic surface: 159.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.