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ENAMINE-ZINC03363638

 MMsINC code: MMs01397346
Type: Neutral
Formula: C17H19BrN4O3
SMILES:   Brc1ccccc1-c1oc(nn1)CN1C(=O)C(NC1=O)(CC(C)C)C
InChI:   InChI=1/C17H19BrN4O3/c1-10(2)8-17(3)15(23)22(16(24)19-17)9-13-20-21-14(25-13)11-6-4-5-7-12(11)18/h4-7,10H,8-9H2,1-3H3,(H,19,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=64.6809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.268 g/mol  logS: -6.57826  SlogP: 3.6221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115026  Sterimol/B1: 2.072  Sterimol/B2: 3.7597  Sterimol/B3: 6.26235
  Sterimol/B4: 6.58399  Sterimol/L: 15.0279 
 
 Surface and Volume Properties
  Accessible surface: 594.925  Positive charged surface: 321.156  Negative charged surface: 273.769  Volume: 334.125
  Hydrophobic surface: 408.027  Hydrophilic surface: 186.898
 
 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.