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PUBCHEM-ZINC06513699

 MMsINC code: MMs03777655
Type: Neutral
Formula: C14H15N3O3
SMILES:   O1CCN(CC1)C1=NC(=O)/C(/N1)=C\c1ccccc1O
InChI:   InChI=1/C14H15N3O3/c18-12-4-2-1-3-10(12)9-11-13(19)16-14(15-11)17-5-7-20-8-6-17/h1-4,9,18H,5-8H2,(H,15,16,19)/b11-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -2.39806  SlogP: 0.5511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460842  Sterimol/B1: 2.50667  Sterimol/B2: 2.62168  Sterimol/B3: 4.17304
  Sterimol/B4: 5.68758  Sterimol/L: 15.1688 
 
 Surface and Volume Properties
  Accessible surface: 488.376  Positive charged surface: 353.679  Negative charged surface: 134.697  Volume: 252.125
  Hydrophobic surface: 343.804  Hydrophilic surface: 144.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.