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PUBCHEM-ZINC03584785

 MMsINC code: MMs03017333
Type: Neutral
Formula: C14H16N4O
SMILES:   O=C1Nc2n(nc(n2)CCC)C(C1)c1ccccc1
InChI:   InChI=1/C14H16N4O/c1-2-6-12-15-14-16-13(19)9-11(18(14)17-12)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,15,16,17,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=42.0082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.309 g/mol  logS: -3.18916  SlogP: 2.25767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143895  Sterimol/B1: 3.77372  Sterimol/B2: 3.86855  Sterimol/B3: 4.0009
  Sterimol/B4: 5.90311  Sterimol/L: 12.8061 
 
 Surface and Volume Properties
  Accessible surface: 493.75  Positive charged surface: 315.222  Negative charged surface: 178.528  Volume: 247.75
  Hydrophobic surface: 357.241  Hydrophilic surface: 136.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.