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ENAMINE-ZINC03319437

 MMsINC code: MMs01369270
Type: Neutral
Formula: C19H17N5O3
SMILES:   O1CCOc2c1cc(cc2)-c1nn(cc1\C=N\NC(=O)N)-c1ccccc1
InChI:   InChI=1/C19H17N5O3/c20-19(25)22-21-11-14-12-24(15-4-2-1-3-5-15)23-18(14)13-6-7-16-17(10-13)27-9-8-26-16/h1-7,10-12H,8-9H2,(H3,20,22,25)/b21-11+

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Potential Energy
Epot(MMFF94)=86.7711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.377 g/mol  logS: -4.51615  SlogP: 2.3127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220035  Sterimol/B1: 2.84645  Sterimol/B2: 2.94255  Sterimol/B3: 3.16003
  Sterimol/B4: 12.2345  Sterimol/L: 16.8213 
 
 Surface and Volume Properties
  Accessible surface: 634.512  Positive charged surface: 390.224  Negative charged surface: 244.288  Volume: 334.625
  Hydrophobic surface: 425.726  Hydrophilic surface: 208.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.