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PUBCHEM-ZINC02391782

 MMsINC code: MMs02887162
Type: Neutral
Formula: C16H19ClN6O
SMILES:   Clc1cc(Nc2nc(nc3n(cnc23)C(C)C)NCCO)ccc1
InChI:   InChI=1/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.822 g/mol  logS: -4.8819  SlogP: 3.3039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572741  Sterimol/B1: 2.40141  Sterimol/B2: 4.8341  Sterimol/B3: 5.72849
  Sterimol/B4: 7.15744  Sterimol/L: 15.5172 
 
 Surface and Volume Properties
  Accessible surface: 607.19  Positive charged surface: 397.232  Negative charged surface: 209.957  Volume: 319.125
  Hydrophobic surface: 423.81  Hydrophilic surface: 183.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.