MMsINC Database Search


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MMsINC code: MMs00590560

Type: Neutral
Formula: C₁₄H₉NO₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccccc1

InChI:

InChI=1/C14H9NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9009 kcal/mol

Physical Properties
Molecular Weight: 223.231 g/mol	logS: -3.75859	SlogP: 2.4872	Reactive groups: 0

Topological Properties
Globularity: 5.27427e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0994	Sterimol/B3: 3.99723
Sterimol/B4: 3.99747	Sterimol/L: 13.7358

Surface and Volume Properties
Accessible surface: 415.28	Positive charged surface: 206.509	Negative charged surface: 208.77	Volume: 207.375
Hydrophobic surface: 344.985	Hydrophilic surface: 70.295

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.