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PUBCHEM-ZINC01589878

 MMsINC code: MMs02815555
Type: Neutral
Formula: C11H12N4O
SMILES:   Oc1ncnc2n(cnc12)C1CCCC=C1
InChI:   InChI=1/C11H12N4O/c16-11-9-10(12-6-13-11)15(7-14-9)8-4-2-1-3-5-8/h2,4,6-8H,1,3,5H2,(H,12,13,16)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=39.0071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.244 g/mol  logS: -2.56883  SlogP: 1.9086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104614  Sterimol/B1: 2.46966  Sterimol/B2: 3.17702  Sterimol/B3: 3.73763
  Sterimol/B4: 5.53231  Sterimol/L: 12.8728 
 
 Surface and Volume Properties
  Accessible surface: 415.15  Positive charged surface: 299.83  Negative charged surface: 115.32  Volume: 203.5
  Hydrophobic surface: 236.922  Hydrophilic surface: 178.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.