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CHEMBRIDGE-ZINC00445642

 MMsINC code: MMs00617401
Type: Neutral
Formula: C16H21N5O2
SMILES:   Oc1cc(N(CC)CC)ccc1\C=N\NC(=O)c1[nH]nc(c1)C
InChI:   InChI=1/C16H21N5O2/c1-4-21(5-2)13-7-6-12(15(22)9-13)10-17-20-16(23)14-8-11(3)18-19-14/h6-10,22H,4-5H2,1-3H3,(H,18,19)(H,20,23)/b17-10+

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Potential Energy
Epot(MMFF94)=91.7416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.377 g/mol  logS: -2.66038  SlogP: 2.03382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187584  Sterimol/B1: 2.18562  Sterimol/B2: 2.74429  Sterimol/B3: 4.1657
  Sterimol/B4: 6.39857  Sterimol/L: 19.4678 
 
 Surface and Volume Properties
  Accessible surface: 601.731  Positive charged surface: 399.285  Negative charged surface: 202.446  Volume: 310.625
  Hydrophobic surface: 374.544  Hydrophilic surface: 227.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.