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CHEMDIV-ZINC06798611

 MMsINC code: MMs01026957
Type: Neutral
Formula: C18H14ClN5O3
SMILES:   Clc1ccccc1CNC(=O)CN1N=Cn2nc(cc2C1=O)-c1occc1
InChI:   InChI=1/C18H14ClN5O3/c19-13-5-2-1-4-12(13)9-20-17(25)10-23-18(26)15-8-14(16-6-3-7-27-16)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)=82.6069 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: 0.0240377  Sterimol/B1: 2.72021  Sterimol/B2: 3.97859  Sterimol/B3: 4.23474
  Sterimol/B4: 5.42527  Sterimol/L: 21.4033 
 
 Surface and Volume Properties
  Accessible surface: 641.06  Positive charged surface: 327.99  Negative charged surface: 313.071  Volume: 332.375
  Hydrophobic surface: 472.169  Hydrophilic surface: 168.891
 
 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.