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NCID-ZINC01767198

 MMsINC code: MMs02370090
Type: Tautomer
Formula: C14H15N3O
SMILES:   O(C)c1ccc(cc1)-c1nc(ncc1\C=C/C)N
InChI:   InChI=1/C14H15N3O/c1-3-4-11-9-16-14(15)17-13(11)10-5-7-12(18-2)8-6-10/h3-9H,1-2H3,(H2,15,16,17)/b4-3-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.294 g/mol  logS: -4.16956  SlogP: 2.7675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069458  Sterimol/B1: 2.44742  Sterimol/B2: 3.16622  Sterimol/B3: 3.54287
  Sterimol/B4: 8.08133  Sterimol/L: 13.4865 
 
 Surface and Volume Properties
  Accessible surface: 476.617  Positive charged surface: 327.739  Negative charged surface: 145.946  Volume: 238.5
  Hydrophobic surface: 335.812  Hydrophilic surface: 140.805
 
 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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Parent related molecule:


MMs02370089
NCID-ZINC01767198