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PUBCHEM-ZINC00513008

 MMsINC code: MMs02696711
Type: Neutral
Formula: C11H15N3O
SMILES:   OC(CNc1nc2c(n1C)cccc2)C
InChI:   InChI=1/C11H15N3O/c1-8(15)7-12-11-13-9-5-3-4-6-10(9)14(11)2/h3-6,8,15H,7H2,1-2H3,(H,12,13)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=28.3997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.261 g/mol  logS: -2.22146  SlogP: 1.7252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319781  Sterimol/B1: 2.38189  Sterimol/B2: 3.30344  Sterimol/B3: 3.62461
  Sterimol/B4: 5.42693  Sterimol/L: 14.3346 
 
 Surface and Volume Properties
  Accessible surface: 441.995  Positive charged surface: 311.051  Negative charged surface: 130.944  Volume: 209.875
  Hydrophobic surface: 332.699  Hydrophilic surface: 109.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.