MMsINC Database Search


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MMsINC code: MMs01997240

Type: Neutral
Formula: C₁₇H₁₂N₂O₂

SMILES:

o1c2c(cccc2)c(C)c1C(=O)n1c2c(nc1)cccc2

InChI:

InChI=1/C17H12N2O2/c1-11-12-6-2-5-9-15(12)21-16(11)17(20)19-10-18-13-7-3-4-8-14(13)19/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6821 kcal/mol

Physical Properties
Molecular Weight: 276.295 g/mol	logS: -5.61252	SlogP: 3.77942	Reactive groups: 0

Topological Properties
Globularity: 0.00334524	Sterimol/B1: 1.969	Sterimol/B2: 2.11544	Sterimol/B3: 2.51197
Sterimol/B4: 7.20009	Sterimol/L: 16.1305

Surface and Volume Properties
Accessible surface: 492.987	Positive charged surface: 275.583	Negative charged surface: 211.476	Volume: 260.875
Hydrophobic surface: 440.926	Hydrophilic surface: 52.061

Pharmacophoric Properties
Hydrogen bond donors: 0	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.