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CHEMDIV-ZINC06732637

 MMsINC code: MMs01004131
Type: Neutral
Formula: C16H17N5O
SMILES:   O(C)c1ccc(cc1)CNc1nc(n(n1)-c1ccccc1)N
InChI:   InChI=1/C16H17N5O/c1-22-14-9-7-12(8-10-14)11-18-16-19-15(17)21(20-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,17,18,19,20)

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Potential Energy
Epot(MMFF94)=65.9456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.346 g/mol  logS: -4.24035  SlogP: 2.7366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437679  Sterimol/B1: 2.36177  Sterimol/B2: 3.64725  Sterimol/B3: 4.8631
  Sterimol/B4: 5.72038  Sterimol/L: 19.1613 
 
 Surface and Volume Properties
  Accessible surface: 568.978  Positive charged surface: 376.246  Negative charged surface: 192.733  Volume: 284.75
  Hydrophobic surface: 429.069  Hydrophilic surface: 139.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.