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CHEMBRIDGE-ZINC04116333

 MMsINC code: MMs00761915
Type: Neutral
Formula: C15H19N5O2
SMILES:   O=C1NC(=NC(=C1)COC)N\C(=N\c1ccc(cc1C)C)\N
InChI:   InChI=1/C15H19N5O2/c1-9-4-5-12(10(2)6-9)18-14(16)20-15-17-11(8-22-3)7-13(21)19-15/h4-7H,8H2,1-3H3,(H4,16,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=14.1419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.35 g/mol  logS: -3.8368  SlogP: 0.85534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089036  Sterimol/B1: 3.18097  Sterimol/B2: 3.68971  Sterimol/B3: 4.82894
  Sterimol/B4: 6.63788  Sterimol/L: 15.3124 
 
 Surface and Volume Properties
  Accessible surface: 568.592  Positive charged surface: 400.972  Negative charged surface: 167.62  Volume: 288.25
  Hydrophobic surface: 404.426  Hydrophilic surface: 164.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.