MMsINC Database Search


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MMsINC code: MMs00063546

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

Oc1c2nc(ccc2ccc1)\C=N\NC(=O)Cc1ccccc1

InChI:

InChI=1/C18H15N3O2/c22-16-8-4-7-14-9-10-15(20-18(14)16)12-19-21-17(23)11-13-5-2-1-3-6-13/h1-10,12,22H,11H2,(H,21,23)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.43 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -3.97913	SlogP: 2.63317	Reactive groups: 0

Topological Properties
Globularity: 0.0312918	Sterimol/B1: 3.36654	Sterimol/B2: 3.61373	Sterimol/B3: 3.66322
Sterimol/B4: 6.43657	Sterimol/L: 17.595

Surface and Volume Properties
Accessible surface: 580.044	Positive charged surface: 344.107	Negative charged surface: 230.812	Volume: 293.125
Hydrophobic surface: 429.446	Hydrophilic surface: 150.598

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.