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NCID-ZINC01767214

 MMsINC code: MMs02370094
Type: Neutral
Formula: C13H15N3O2
SMILES:   O(C)c1nc(nc(C)c1-c1ccc(OC)cc1)N
InChI:   InChI=1/C13H15N3O2/c1-8-11(12(18-3)16-13(14)15-8)9-4-6-10(17-2)7-5-9/h4-7H,1-3H3,(H2,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -3.76215  SlogP: 2.05142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769413  Sterimol/B1: 2.26276  Sterimol/B2: 3.30615  Sterimol/B3: 3.48037
  Sterimol/B4: 8.27788  Sterimol/L: 14.817 
 
 Surface and Volume Properties
  Accessible surface: 486.468  Positive charged surface: 377.201  Negative charged surface: 107.331  Volume: 238.25
  Hydrophobic surface: 368.501  Hydrophilic surface: 117.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.