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SPECS-ZINC04671395

 MMsINC code: MMs03943549
Type: Neutral
Formula: C11H14N2O3
SMILES:   O1C2C(OCC2O)CC1Nc1ncccc1
InChI:   InChI=1/C11H14N2O3/c14-7-6-15-8-5-10(16-11(7)8)13-9-3-1-2-4-12-9/h1-4,7-8,10-11,14H,5-6H2,(H,12,13)/t7-,8+,10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=49.3091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -0.69738  SlogP: 0.3682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758893  Sterimol/B1: 2.50807  Sterimol/B2: 2.87048  Sterimol/B3: 3.64105
  Sterimol/B4: 5.72828  Sterimol/L: 13.0636 
 
 Surface and Volume Properties
  Accessible surface: 428.852  Positive charged surface: 313.793  Negative charged surface: 115.059  Volume: 206.125
  Hydrophobic surface: 304.917  Hydrophilic surface: 123.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.