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ENAMINE-ZINC02627563

 MMsINC code: MMs01259897
Type: Neutral
Formula: C20H17BrN4O3
SMILES:   Brc1ccccc1-c1oc(nn1)CN1C(=O)C(NC1=O)CCc1ccccc1
InChI:   InChI=1/C20H17BrN4O3/c21-15-9-5-4-8-14(15)18-24-23-17(28-18)12-25-19(26)16(22-20(25)27)11-10-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,22,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=53.2053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.285 g/mol  logS: -6.72277  SlogP: 3.81867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113153  Sterimol/B1: 2.53414  Sterimol/B2: 3.50098  Sterimol/B3: 5.05785
  Sterimol/B4: 9.41685  Sterimol/L: 14.8533 
 
 Surface and Volume Properties
  Accessible surface: 653.527  Positive charged surface: 333.167  Negative charged surface: 320.36  Volume: 363.25
  Hydrophobic surface: 500.794  Hydrophilic surface: 152.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.