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PUBCHEM-ZINC06886171

 MMsINC code: MMs03890567
Type: Neutral
Formula: C14H15N3O2
SMILES:   OC(=O)C1N(CCC1)Cc1nc2c(nc1)cccc2
InChI:   InChI=1/C14H15N3O2/c18-14(19)13-6-3-7-17(13)9-10-8-15-11-4-1-2-5-12(11)16-10/h1-2,4-5,8,13H,3,6-7,9H2,(H,18,19)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=81.5178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -1.25667  SlogP: 1.9452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565479  Sterimol/B1: 2.88951  Sterimol/B2: 3.87309  Sterimol/B3: 4.23172
  Sterimol/B4: 4.54322  Sterimol/L: 14.6346 
 
 Surface and Volume Properties
  Accessible surface: 474.272  Positive charged surface: 320.925  Negative charged surface: 153.347  Volume: 244.75
  Hydrophobic surface: 352.557  Hydrophilic surface: 121.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.