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CHEMBLOCK-ZINC00759059

 MMsINC code: MMs00509294
Type: Neutral
Formula: C21H14FN7O
SMILES:   Fc1ccc(cc1)-c1n[nH]cc1C1c2c(OC(N)=C1C#N)[nH]nc2-c1ccncc1
InChI:   InChI=1/C21H14FN7O/c22-13-3-1-11(2-4-13)18-15(10-26-27-18)16-14(9-23)20(24)30-21-17(16)19(28-29-21)12-5-7-25-8-6-12/h1-8,10,16H,24H2,(H,26,27)(H,28,29)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.389 g/mol  logS: -5.29799  SlogP: 3.21908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30063  Sterimol/B1: 3.43604  Sterimol/B2: 3.74586  Sterimol/B3: 5.62448
  Sterimol/B4: 8.66033  Sterimol/L: 12.9857 
 
 Surface and Volume Properties
  Accessible surface: 556.178  Positive charged surface: 324.687  Negative charged surface: 231.491  Volume: 345.625
  Hydrophobic surface: 311.256  Hydrophilic surface: 244.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.