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CHEMBLOCK-ZINC04171008

 MMsINC code: MMs00544621
Type: Neutral
Formula: C21H19N5O3
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1ccncc1)-c1cc(OC)c(OCC)cc1
InChI:   InChI=1/C21H19N5O3/c1-3-28-15-5-4-13(10-16(15)27-2)19-18-17(12-6-8-24-9-7-12)14(11-22)20(23)29-21(18)26-25-19/h4-10,17H,3,23H2,1-2H3,(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.415 g/mol  logS: -4.59976  SlogP: 3.09718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170392  Sterimol/B1: 2.78284  Sterimol/B2: 3.45279  Sterimol/B3: 6.16437
  Sterimol/B4: 7.54413  Sterimol/L: 16.1213 
 
 Surface and Volume Properties
  Accessible surface: 632.391  Positive charged surface: 441.973  Negative charged surface: 190.418  Volume: 360.625
  Hydrophobic surface: 397.978  Hydrophilic surface: 234.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.