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NCID-ZINC05775455

 MMsINC code: MMs02497397
Type: Neutral
Formula: C18H17N3O
SMILES:   O=C(N)N1N=C2C(CCc3c2cccc3)C1c1ccccc1
InChI:   InChI=1/C18H17N3O/c19-18(22)21-17(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)16(15)20-21/h1-9,15,17H,10-11H2,(H2,19,22)/t15-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=71.3169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.354 g/mol  logS: -4.28258  SlogP: 3.18417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150296  Sterimol/B1: 2.64594  Sterimol/B2: 3.10601  Sterimol/B3: 5.19502
  Sterimol/B4: 7.78335  Sterimol/L: 13.5385 
 
 Surface and Volume Properties
  Accessible surface: 511.705  Positive charged surface: 319.831  Negative charged surface: 191.874  Volume: 282.5
  Hydrophobic surface: 400.976  Hydrophilic surface: 110.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.