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CHEMDIV-ZINC07006594

 MMsINC code: MMs01071567
Type: Neutral
Formula: C20H19N5O2
SMILES:   o1nc(nc1-c1nnn(c1C)-c1ccccc1OCC)-c1ccc(cc1)C
InChI:   InChI=1/C20H19N5O2/c1-4-26-17-8-6-5-7-16(17)25-14(3)18(22-24-25)20-21-19(23-27-20)15-11-9-13(2)10-12-15/h5-12H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=115.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.405 g/mol  logS: -6.84544  SlogP: 3.99984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212498  Sterimol/B1: 2.1734  Sterimol/B2: 2.37086  Sterimol/B3: 3.88316
  Sterimol/B4: 8.74031  Sterimol/L: 19.7545 
 
 Surface and Volume Properties
  Accessible surface: 650.789  Positive charged surface: 370.365  Negative charged surface: 280.424  Volume: 345.625
  Hydrophobic surface: 515.161  Hydrophilic surface: 135.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.