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CHEMBLOCK-ZINC04726851

 MMsINC code: MMs00574191
Type: Neutral
Formula: C21H16N4O3
SMILES:   O1CCOC12N=C(N)C1(C#N)C2(C#N)C1c1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C21H16N4O3/c22-12-19-17(20(19,13-23)21(25-18(19)24)26-9-10-27-21)14-5-4-8-16(11-14)28-15-6-2-1-3-7-15/h1-8,11,17H,9-10H2,(H2,24,25)/t17-,19-,20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.384 g/mol  logS: -4.31105  SlogP: 2.66747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164001  Sterimol/B1: 4.06824  Sterimol/B2: 4.46846  Sterimol/B3: 5.20484
  Sterimol/B4: 6.13167  Sterimol/L: 15.7952 
 
 Surface and Volume Properties
  Accessible surface: 609.97  Positive charged surface: 361.194  Negative charged surface: 248.776  Volume: 344.875
  Hydrophobic surface: 412.106  Hydrophilic surface: 197.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.