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PUBCHEM-ZINC05397247

 MMsINC code: MMs03257642
Type: Tautomer
Formula: C16H17N3O2
SMILES:   O=C1C2C(=NC3=C(C2c2[nH]cnc2)C(=O)CCC3)CCC1
InChI:   InChI=1/C16H17N3O2/c20-12-5-1-3-9-14(12)16(11-7-17-8-18-11)15-10(19-9)4-2-6-13(15)21/h7-8,14,16H,1-6H2,(H,17,18)/t14-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=114.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.331 g/mol  logS: -1.85561  SlogP: 2.3242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151142  Sterimol/B1: 2.25883  Sterimol/B2: 4.46192  Sterimol/B3: 4.75608
  Sterimol/B4: 6.7314  Sterimol/L: 11.5886 
 
 Surface and Volume Properties
  Accessible surface: 467.862  Positive charged surface: 359.424  Negative charged surface: 108.438  Volume: 261.625
  Hydrophobic surface: 376.553  Hydrophilic surface: 91.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03257639
PUBCHEM-ZINC05397247