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CHEMDIV-ZINC05588648

 MMsINC code: MMs00996827
Type: Neutral
Formula: C19H12Cl2N4O2
SMILES:   Clc1cc(ccc1Cl)-c1n[nH]c2OC(N)=C(C#N)C(c12)c1cc(O)ccc1
InChI:   InChI=1/C19H12Cl2N4O2/c20-13-5-4-10(7-14(13)21)17-16-15(9-2-1-3-11(26)6-9)12(8-22)18(23)27-19(16)25-24-17/h1-7,15,26H,23H2,(H,24,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=82.8611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.237 g/mol  logS: -6.53656  SlogP: 4.30728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264534  Sterimol/B1: 2.47091  Sterimol/B2: 3.18884  Sterimol/B3: 6.69659
  Sterimol/B4: 7.54939  Sterimol/L: 14.6554 
 
 Surface and Volume Properties
  Accessible surface: 579.65  Positive charged surface: 259.17  Negative charged surface: 320.481  Volume: 334.5
  Hydrophobic surface: 354.978  Hydrophilic surface: 224.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.