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PUBCHEM-ZINC06886173

 MMsINC code: MMs03890569
Type: Neutral
Formula: C11H11N3O2
SMILES:   OC(=O)C(N)Cc1nc2c(nc1)cccc2
InChI:   InChI=1/C11H11N3O2/c12-8(11(15)16)5-7-6-13-9-3-1-2-4-10(9)14-7/h1-4,6,8H,5,12H2,(H,15,16)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=77.2007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.228 g/mol  logS: -0.55923  SlogP: 0.58417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343149  Sterimol/B1: 2.62041  Sterimol/B2: 3.38247  Sterimol/B3: 3.80543
  Sterimol/B4: 4.45052  Sterimol/L: 13.9229 
 
 Surface and Volume Properties
  Accessible surface: 421.013  Positive charged surface: 271.55  Negative charged surface: 149.463  Volume: 200.125
  Hydrophobic surface: 251.326  Hydrophilic surface: 169.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.