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CHEMDIV-ZINC06798612

 MMsINC code: MMs01026958
Type: Neutral
Formula: C18H14ClN5O3
SMILES:   Clc1ccc(cc1)CNC(=O)CN1N=Cn2nc(cc2C1=O)-c1occc1
InChI:   InChI=1/C18H14ClN5O3/c19-13-5-3-12(4-6-13)9-20-17(25)10-23-18(26)15-8-14(16-2-1-7-27-16)22-24(15)11-21-23/h1-8,11H,9-10H2,(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.795 g/mol  logS: -5.1845  SlogP: 2.6265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223551  Sterimol/B1: 2.59965  Sterimol/B2: 3.59613  Sterimol/B3: 4.16125
  Sterimol/B4: 5.3893  Sterimol/L: 22.5951 
 
 Surface and Volume Properties
  Accessible surface: 651.275  Positive charged surface: 333.092  Negative charged surface: 318.183  Volume: 332.5
  Hydrophobic surface: 479.266  Hydrophilic surface: 172.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.