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ENAMINE-ZINC03326550

 MMsINC code: MMs01373587
Type: Neutral
Formula: C18H17ClN4O
SMILES:   Clc1cc(N2CCN(CC2)C(=O)c2nc3n(c2)C=CC=C3)ccc1
InChI:   InChI=1/C18H17ClN4O/c19-14-4-3-5-15(12-14)21-8-10-22(11-9-21)18(24)16-13-23-7-2-1-6-17(23)20-16/h1-7,12-13H,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.814 g/mol  logS: -3.41366  SlogP: 2.9964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508487  Sterimol/B1: 2.58811  Sterimol/B2: 3.83117  Sterimol/B3: 4.20371
  Sterimol/B4: 7.06182  Sterimol/L: 17.3567 
 
 Surface and Volume Properties
  Accessible surface: 576.227  Positive charged surface: 322.028  Negative charged surface: 254.199  Volume: 312.625
  Hydrophobic surface: 504.704  Hydrophilic surface: 71.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.