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ACDBLOCKS-ZINC04234683

 MMsINC code: MMs00001982
Type: Neutral
Formula: C11H13N3O
SMILES:   O(C)c1cc(C)c(cc1)-c1n[nH]c(N)c1
InChI:   InChI=1/C11H13N3O/c1-7-5-8(15-2)3-4-9(7)10-6-11(12)14-13-10/h3-6H,1-2H3,(H3,12,13,14)

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Potential Energy
Epot(MMFF94)=63.1504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.245 g/mol  logS: -2.77254  SlogP: 1.97592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339162  Sterimol/B1: 2.19999  Sterimol/B2: 2.20543  Sterimol/B3: 3.17564
  Sterimol/B4: 6.04653  Sterimol/L: 14.2952 
 
 Surface and Volume Properties
  Accessible surface: 419.302  Positive charged surface: 289.299  Negative charged surface: 130.003  Volume: 199.75
  Hydrophobic surface: 293.61  Hydrophilic surface: 125.692
 
 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: no related molecules available.