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ANALYTICONDISCOVERY-ZINC04260047

 MMsINC code: MMs00034222
Type: Neutral
Formula: C19H18ClN5O3
SMILES:   Clc1ccc(cc1)CC1NC(=O)C2N(CCN(C2)C(=O)c2nccnc2)C1=O
InChI:   InChI=1/C19H18ClN5O3/c20-13-3-1-12(2-4-13)9-14-19(28)25-8-7-24(11-16(25)17(26)23-14)18(27)15-10-21-5-6-22-15/h1-6,10,14,16H,7-9,11H2,(H,23,26)/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.838 g/mol  logS: -2.16215  SlogP: 0.52407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468204  Sterimol/B1: 2.96715  Sterimol/B2: 3.73485  Sterimol/B3: 5.06224
  Sterimol/B4: 6.11982  Sterimol/L: 16.8552 
 
 Surface and Volume Properties
  Accessible surface: 612.781  Positive charged surface: 383.073  Negative charged surface: 229.709  Volume: 346
  Hydrophobic surface: 466.822  Hydrophilic surface: 145.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.