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NCID-ZINC02046176

 MMsINC code: MMs02379803
Type: Neutral
Formula: C11H11ClN4
SMILES:   Clc1ncnc2n(cnc12)C1CCCC=C1
InChI:   InChI=1/C11H11ClN4/c12-10-9-11(14-6-13-10)16(7-15-9)8-4-2-1-3-5-8/h2,4,6-8H,1,3,5H2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.69 g/mol  logS: -3.66507  SlogP: 2.8564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117189  Sterimol/B1: 2.46907  Sterimol/B2: 3.24133  Sterimol/B3: 3.74962
  Sterimol/B4: 5.46029  Sterimol/L: 13.3291 
 
 Surface and Volume Properties
  Accessible surface: 424.319  Positive charged surface: 265.461  Negative charged surface: 158.857  Volume: 212.875
  Hydrophobic surface: 308.17  Hydrophilic surface: 116.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.