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PUBCHEM-ZINC05416698

 MMsINC code: MMs03262290
Type: Neutral
Formula: C10H11N3O
SMILES:   OC(c1ccc(cc1)C)c1[nH]ncn1
InChI:   InChI=1/C10H11N3O/c1-7-2-4-8(5-3-7)9(14)10-11-6-12-13-10/h2-6,9,14H,1H3,(H,11,12,13)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=46.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.218 g/mol  logS: -1.82804  SlogP: 1.29032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16015  Sterimol/B1: 3.06774  Sterimol/B2: 3.34941  Sterimol/B3: 4.02733
  Sterimol/B4: 4.67178  Sterimol/L: 11.9596 
 
 Surface and Volume Properties
  Accessible surface: 395.628  Positive charged surface: 248.605  Negative charged surface: 147.023  Volume: 182.875
  Hydrophobic surface: 247.827  Hydrophilic surface: 147.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.