MMsINC Database Search


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MMsINC code: MMs00088169

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O=C1N(Cc2ccc(N)cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C15H12N2O2/c16-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(17)19/h1-8H,9,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6979 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.42351	SlogP: 2.3314	Reactive groups: 0

Topological Properties
Globularity: 0.137332	Sterimol/B1: 2.55808	Sterimol/B2: 3.30948	Sterimol/B3: 4.686
Sterimol/B4: 5.16374	Sterimol/L: 13.7893

Surface and Volume Properties
Accessible surface: 470.527	Positive charged surface: 268.392	Negative charged surface: 202.135	Volume: 238.125
Hydrophobic surface: 331.371	Hydrophilic surface: 139.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.