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ASINEX-ZINC00807137

 MMsINC code: MMs00173285
Type: Neutral
Formula: C19H17N5O3
SMILES:   o1cccc1CNC(=O)CN1C=Nc2n(ncc2C1=O)-c1ccc(cc1)C
InChI:   InChI=1/C19H17N5O3/c1-13-4-6-14(7-5-13)24-18-16(10-22-24)19(26)23(12-21-18)11-17(25)20-9-15-3-2-8-27-15/h2-8,10,12H,9,11H2,1H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=74.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.377 g/mol  logS: -4.61287  SlogP: 2.47212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331758  Sterimol/B1: 2.50244  Sterimol/B2: 2.97006  Sterimol/B3: 3.90484
  Sterimol/B4: 7.55432  Sterimol/L: 21.1308 
 
 Surface and Volume Properties
  Accessible surface: 645.671  Positive charged surface: 373.823  Negative charged surface: 271.849  Volume: 335.875
  Hydrophobic surface: 502.022  Hydrophilic surface: 143.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.