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PUBCHEM-ZINC06195504

 MMsINC code: MMs03598723
Type: Neutral
Formula: C15H16N4O2
SMILES:   O1CCN(CC1)C=1NC(=O)C(C#N)C(N=1)c1ccccc1
InChI:   InChI=1/C15H16N4O2/c16-10-12-13(11-4-2-1-3-5-11)17-15(18-14(12)20)19-6-8-21-9-7-19/h1-5,12-13H,6-9H2,(H,17,18,20)/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=41.6677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.319 g/mol  logS: -2.32249  SlogP: 0.780984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185148  Sterimol/B1: 2.45869  Sterimol/B2: 4.13139  Sterimol/B3: 4.43368
  Sterimol/B4: 7.86157  Sterimol/L: 13.4662 
 
 Surface and Volume Properties
  Accessible surface: 511.298  Positive charged surface: 325.851  Negative charged surface: 185.447  Volume: 264.25
  Hydrophobic surface: 358.003  Hydrophilic surface: 153.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.