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CHEMBLOCK-ZINC01423541

 MMsINC code: MMs00519731
Type: Neutral
Formula: C19H18N4O3
SMILES:   Oc1ccc(cc1)C1NC(=O)N(C2=C1C(=O)N(C2)c1ccccc1N)C
InChI:   InChI=1/C19H18N4O3/c1-22-15-10-23(14-5-3-2-4-13(14)20)18(25)16(15)17(21-19(22)26)11-6-8-12(24)9-7-11/h2-9,17,24H,10,20H2,1H3,(H,21,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=80.3389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -3.39425  SlogP: 2.0669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169718  Sterimol/B1: 2.24393  Sterimol/B2: 2.9073  Sterimol/B3: 4.92378
  Sterimol/B4: 9.93731  Sterimol/L: 13.8857 
 
 Surface and Volume Properties
  Accessible surface: 575.593  Positive charged surface: 371.162  Negative charged surface: 204.431  Volume: 322.75
  Hydrophobic surface: 388.722  Hydrophilic surface: 186.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.