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ASINEX-ZINC04502338

 MMsINC code: MMs00344154
Type: Neutral
Formula: C15H17N5O2
SMILES:   O=C1Nc2n(nc(n2)C)C(C1)C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C15H17N5O2/c1-8-4-5-11(6-9(8)2)17-14(22)12-7-13(21)18-15-16-10(3)19-20(12)15/h4-6,12H,7H2,1-3H3,(H,17,22)(H,16,18,19,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=56.6474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.334 g/mol  logS: -3.64854  SlogP: 1.82086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880738  Sterimol/B1: 2.88725  Sterimol/B2: 4.62524  Sterimol/B3: 4.70771
  Sterimol/B4: 5.94344  Sterimol/L: 14.8331 
 
 Surface and Volume Properties
  Accessible surface: 546.046  Positive charged surface: 338.739  Negative charged surface: 207.307  Volume: 278.625
  Hydrophobic surface: 389.89  Hydrophilic surface: 156.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.