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NIH-ZINC05075364

 MMsINC code: MMs02536567
Type: Neutral
Formula: C15H17N3O
SMILES:   O\N=C\1/CC(Cc2[nH]nc(c/12)CC)c1ccccc1
InChI:   InChI=1/C15H17N3O/c1-2-12-15-13(17-16-12)8-11(9-14(15)18-19)10-6-4-3-5-7-10/h3-7,11,19H,2,8-9H2,1H3,(H,16,17)/b18-14+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=68.5387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.321 g/mol  logS: -2.37885  SlogP: 2.88034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960284  Sterimol/B1: 2.8775  Sterimol/B2: 4.33329  Sterimol/B3: 4.775
  Sterimol/B4: 5.34961  Sterimol/L: 14.9321 
 
 Surface and Volume Properties
  Accessible surface: 485.437  Positive charged surface: 325.901  Negative charged surface: 159.536  Volume: 254.125
  Hydrophobic surface: 335.909  Hydrophilic surface: 149.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.