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ASINEX-ZINC04454197

 MMsINC code: MMs00338231
Type: Neutral
Formula: C17H15BrN4O2
SMILES:   Brc1cc(C2c3c(OC(N)=C2C#N)[nH]nc3C)c(OCC=C)cc1
InChI:   InChI=1/C17H15BrN4O2/c1-3-6-23-13-5-4-10(18)7-11(13)15-12(8-19)16(20)24-17-14(15)9(2)21-22-17/h3-5,7,15H,1,6,20H2,2H3,(H,21,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=72.1716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.237 g/mol  logS: -4.98514  SlogP: 3.2636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324186  Sterimol/B1: 2.30137  Sterimol/B2: 4.39465  Sterimol/B3: 6.35506
  Sterimol/B4: 8.15394  Sterimol/L: 13.5027 
 
 Surface and Volume Properties
  Accessible surface: 583.137  Positive charged surface: 283.626  Negative charged surface: 299.511  Volume: 319.375
  Hydrophobic surface: 349.538  Hydrophilic surface: 233.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.