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IFLAB-ZINC00205752

 MMsINC code: MMs01977277
Type: Neutral
Formula: C14H15N3O
SMILES:   O=C1Nc2[nH]nc(c2C(C1)c1ccc(cc1)C)C
InChI:   InChI=1/C14H15N3O/c1-8-3-5-10(6-4-8)11-7-12(18)15-14-13(11)9(2)16-17-14/h3-6,11H,7H2,1-2H3,(H2,15,16,17,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=67.3723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.294 g/mol  logS: -2.82983  SlogP: 2.50064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137781  Sterimol/B1: 3.19869  Sterimol/B2: 4.43772  Sterimol/B3: 4.47051
  Sterimol/B4: 4.87208  Sterimol/L: 12.7082 
 
 Surface and Volume Properties
  Accessible surface: 446.011  Positive charged surface: 277.517  Negative charged surface: 168.494  Volume: 233.5
  Hydrophobic surface: 310.559  Hydrophilic surface: 135.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.