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IBS-ZINC05562758

 MMsINC code: MMs01956296
Type: Neutral
Formula: C17H20N4
SMILES:   n12ncc(c1N=C(C=C2NCCCC)C)-c1ccccc1
InChI:   InChI=1/C17H20N4/c1-3-4-10-18-16-11-13(2)20-17-15(12-19-21(16)17)14-8-6-5-7-9-14/h5-9,11-12,18H,3-4,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=87.0761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.375 g/mol  logS: -4.50288  SlogP: 3.8442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258292  Sterimol/B1: 2.9663  Sterimol/B2: 3.05948  Sterimol/B3: 3.73949
  Sterimol/B4: 6.412  Sterimol/L: 18.6749 
 
 Surface and Volume Properties
  Accessible surface: 574.248  Positive charged surface: 387.275  Negative charged surface: 186.973  Volume: 292.75
  Hydrophobic surface: 505.491  Hydrophilic surface: 68.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.