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ASINEX-ZINC00065513

 MMsINC code: MMs00068045
Type: Neutral
Formula: C19H17N5O2
SMILES:   Oc1ccc(cc1)C1n2ncnc2NC(C)=C1C(=O)Nc1ccccc1
InChI:   InChI=1/C19H17N5O2/c1-12-16(18(26)23-14-5-3-2-4-6-14)17(13-7-9-15(25)10-8-13)24-19(22-12)20-11-21-24/h2-11,17,25H,1H3,(H,23,26)(H,20,21,22)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=87.6248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.378 g/mol  logS: -4.41513  SlogP: 3.0068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181285  Sterimol/B1: 2.4578  Sterimol/B2: 3.24222  Sterimol/B3: 4.87281
  Sterimol/B4: 9.69454  Sterimol/L: 15.6933 
 
 Surface and Volume Properties
  Accessible surface: 579.289  Positive charged surface: 348.035  Negative charged surface: 231.253  Volume: 322.25
  Hydrophobic surface: 394.261  Hydrophilic surface: 185.028
 
 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.