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ASINEX-ZINC04999319

 MMsINC code: MMs00428209
Type: Neutral
Formula: C15H17N5O2
SMILES:   O=C1Nc2n(nc(n2)C)C(C1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C15H17N5O2/c1-10-17-15-18-13(21)9-12(20(15)19-10)14(22)16-8-7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,16,22)(H,17,18,19,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=32.5797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.334 g/mol  logS: -2.70621  SlogP: 0.92419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918456  Sterimol/B1: 1.97406  Sterimol/B2: 3.14927  Sterimol/B3: 4.15924
  Sterimol/B4: 8.48093  Sterimol/L: 14.9412 
 
 Surface and Volume Properties
  Accessible surface: 553.739  Positive charged surface: 343.16  Negative charged surface: 210.579  Volume: 279.125
  Hydrophobic surface: 395.377  Hydrophilic surface: 158.362
 
 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.