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NCID-ZINC04353481

 MMsINC code: MMs02383823
Type: Neutral
Formula: C9H12ClN5
SMILES:   Clc1nc(NCC(C)C)c2c([nH]nc2)n1
InChI:   InChI=1/C9H12ClN5/c1-5(2)3-11-7-6-4-12-15-8(6)14-9(10)13-7/h4-5H,3H2,1-2H3,(H2,11,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.683 g/mol  logS: -3.50946  SlogP: 2.0742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0495343  Sterimol/B1: 2.41015  Sterimol/B2: 2.87256  Sterimol/B3: 3.59083
  Sterimol/B4: 7.1681  Sterimol/L: 12.9255 
 
 Surface and Volume Properties
  Accessible surface: 433.014  Positive charged surface: 264.574  Negative charged surface: 163.039  Volume: 203.375
  Hydrophobic surface: 280.338  Hydrophilic surface: 152.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.