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CHEMDIV-ZINC06793486

 MMsINC code: MMs01024438
Type: Neutral
Formula: C15H16N6O2
SMILES:   O1CCN(CC1)c1ncnc(Nc2cc3NC(=O)Nc3cc2)c1
InChI:   InChI=1/C15H16N6O2/c22-15-19-11-2-1-10(7-12(11)20-15)18-13-8-14(17-9-16-13)21-3-5-23-6-4-21/h1-2,7-9H,3-6H2,(H,16,17,18)(H2,19,20,22)

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Potential Energy
Epot(MMFF94)=98.8721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.333 g/mol  logS: -2.97114  SlogP: 2.0142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186261  Sterimol/B1: 2.11891  Sterimol/B2: 3.43989  Sterimol/B3: 3.54483
  Sterimol/B4: 4.96825  Sterimol/L: 17.9871 
 
 Surface and Volume Properties
  Accessible surface: 539.55  Positive charged surface: 411.492  Negative charged surface: 128.059  Volume: 280.875
  Hydrophobic surface: 320.001  Hydrophilic surface: 219.549
 
 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.