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PUBCHEM-ZINC00416982

 MMsINC code: MMs02679642
Type: Neutral
Formula: C17H17N5O
SMILES:   O=C(Cn1nc(nn1)-c1ccc(N(C)C)cc1)c1ccccc1
InChI:   InChI=1/C17H17N5O/c1-21(2)15-10-8-14(9-11-15)17-18-20-22(19-17)12-16(23)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=87.9421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.357 g/mol  logS: -3.94179  SlogP: 2.5554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364846  Sterimol/B1: 3.35932  Sterimol/B2: 3.89118  Sterimol/B3: 4.09045
  Sterimol/B4: 4.4132  Sterimol/L: 19.5099 
 
 Surface and Volume Properties
  Accessible surface: 575.041  Positive charged surface: 353.864  Negative charged surface: 221.177  Volume: 299.5
  Hydrophobic surface: 482.259  Hydrophilic surface: 92.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.