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PUBCHEM-ZINC03716100

 MMsINC code: MMs03055373
Type: Neutral
Formula: C11H13N3O
SMILES:   O(CC)c1ccccc1-c1[nH]nc(N)c1
InChI:   InChI=1/C11H13N3O/c1-2-15-10-6-4-3-5-8(10)9-7-11(12)14-13-9/h3-7H,2H2,1H3,(H3,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.245 g/mol  logS: -2.62583  SlogP: 2.0576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468172  Sterimol/B1: 1.969  Sterimol/B2: 2.38559  Sterimol/B3: 3.15406
  Sterimol/B4: 8.61061  Sterimol/L: 11.8443 
 
 Surface and Volume Properties
  Accessible surface: 424.423  Positive charged surface: 278.795  Negative charged surface: 145.629  Volume: 202
  Hydrophobic surface: 268.265  Hydrophilic surface: 156.158
 
 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.