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MAYBRIDGE-ZINC00111836

 MMsINC code: MMs02133616
Type: Neutral
Formula: C11H11N3O2
SMILES:   OC(=O)c1cnn(c1C)-c1ccc(N)cc1
InChI:   InChI=1/C11H11N3O2/c1-7-10(11(15)16)6-13-14(7)9-4-2-8(12)3-5-9/h2-6H,12H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=54.8113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.228 g/mol  logS: -1.54246  SlogP: 1.46112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328594  Sterimol/B1: 2.15574  Sterimol/B2: 2.20693  Sterimol/B3: 3.25899
  Sterimol/B4: 5.59023  Sterimol/L: 14.2095 
 
 Surface and Volume Properties
  Accessible surface: 415.791  Positive charged surface: 258.07  Negative charged surface: 157.72  Volume: 201.25
  Hydrophobic surface: 243.15  Hydrophilic surface: 172.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02133617
MAYBRIDGE-ZINC00111836