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NCID-ZINC01612360

 MMsINC code: MMs02262753
Type: Neutral
Formula: C11H12ClN5O
SMILES:   Clc1nc(nc2n(cnc12)C1CC(C=C1)CO)N
InChI:   InChI=1/C11H12ClN5O/c12-9-8-10(16-11(13)15-9)17(5-14-8)7-2-1-6(3-7)4-18/h1-2,5-7,18H,3-4H2,(H2,13,15,16)/t6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.704 g/mol  logS: -3.14449  SlogP: 1.2669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733125  Sterimol/B1: 2.24806  Sterimol/B2: 3.10062  Sterimol/B3: 3.94902
  Sterimol/B4: 6.66763  Sterimol/L: 14.0487 
 
 Surface and Volume Properties
  Accessible surface: 473.217  Positive charged surface: 303.339  Negative charged surface: 169.878  Volume: 230.875
  Hydrophobic surface: 257.44  Hydrophilic surface: 215.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.