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PUBCHEM-ZINC06488010

 MMsINC code: MMs03762825
Type: Neutral
Formula: C14H15N3O2
SMILES:   ON(O)C=1C=C2C(=NC(C=C2)C)C2=NC(C=CC=12)C
InChI:   InChI=1/C14H15N3O2/c1-8-3-5-10-7-12(17(18)19)11-6-4-9(2)16-14(11)13(10)15-8/h3-9,18-19H,1-2H3/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -2.94987  SlogP: 2.0595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134697  Sterimol/B1: 2.17712  Sterimol/B2: 4.04048  Sterimol/B3: 4.81016
  Sterimol/B4: 6.70395  Sterimol/L: 11.9605 
 
 Surface and Volume Properties
  Accessible surface: 475.554  Positive charged surface: 314.215  Negative charged surface: 161.339  Volume: 247.375
  Hydrophobic surface: 288.771  Hydrophilic surface: 186.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.