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PUBCHEM-ZINC06406683

 MMsINC code: MMs03710468
Type: Neutral
Formula: C17H19ClN4O2
SMILES:   Clc1cc(NC(=O)C2CCCN(C2)c2ncccn2)c(OC)cc1
InChI:   InChI=1/C17H19ClN4O2/c1-24-15-6-5-13(18)10-14(15)21-16(23)12-4-2-9-22(11-12)17-19-7-3-8-20-17/h3,5-8,10,12H,2,4,9,11H2,1H3,(H,21,23)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.818 g/mol  logS: -3.90685  SlogP: 2.9937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111282  Sterimol/B1: 2.34726  Sterimol/B2: 3.00051  Sterimol/B3: 7.18133
  Sterimol/B4: 7.30509  Sterimol/L: 15.8318 
 
 Surface and Volume Properties
  Accessible surface: 591.389  Positive charged surface: 419.122  Negative charged surface: 172.267  Volume: 316.125
  Hydrophobic surface: 526.893  Hydrophilic surface: 64.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.