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ASINEX-ZINC00334625

 MMsINC code: MMs00120107
Type: Neutral
Formula: C17H17N3
SMILES:   n1nc(N(C)C)c2c(cccc2)c1Cc1ccccc1
InChI:   InChI=1/C17H17N3/c1-20(2)17-15-11-7-6-10-14(15)16(18-19-17)12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=127.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.344 g/mol  logS: -4.19196  SlogP: 3.28657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13938  Sterimol/B1: 3.3604  Sterimol/B2: 3.38357  Sterimol/B3: 4.40139
  Sterimol/B4: 6.8068  Sterimol/L: 13.69 
 
 Surface and Volume Properties
  Accessible surface: 507.668  Positive charged surface: 333.766  Negative charged surface: 165.823  Volume: 272.875
  Hydrophobic surface: 482.973  Hydrophilic surface: 24.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.