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NCID-ZINC05602153

 MMsINC code: MMs02479582
Type: Neutral
Formula: C16H18N4O
SMILES:   O=C(N1N(CCC1Nc1ncccc1)c1ccccc1)C
InChI:   InChI=1/C16H18N4O/c1-13(21)20-16(18-15-9-5-6-11-17-15)10-12-19(20)14-7-3-2-4-8-14/h2-9,11,16H,10,12H2,1H3,(H,17,18)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=101.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.347 g/mol  logS: -2.13647  SlogP: 2.4934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980465  Sterimol/B1: 2.56117  Sterimol/B2: 2.59409  Sterimol/B3: 5.04256
  Sterimol/B4: 6.05709  Sterimol/L: 15.3312 
 
 Surface and Volume Properties
  Accessible surface: 512.456  Positive charged surface: 339.007  Negative charged surface: 173.449  Volume: 279.125
  Hydrophobic surface: 447.033  Hydrophilic surface: 65.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.