MMsINC Database Search


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MMsINC code: MMs00068533

Type: Tautomer
Formula: C₁₄H₉NO₂

SMILES:

OC=1c2c(cccc2)C(=O)C=1c1ccncc1

InChI:

InChI=1/C14H9NO2/c16-13-10-3-1-2-4-11(10)14(17)12(13)9-5-7-15-8-6-9/h1-8,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8801 kcal/mol

Physical Properties
Molecular Weight: 223.231 g/mol	logS: -2.51144	SlogP: 2.7042	Reactive groups: 1

Topological Properties
Globularity: 0.0656459	Sterimol/B1: 2.92122	Sterimol/B2: 3.30374	Sterimol/B3: 3.56347
Sterimol/B4: 4.67703	Sterimol/L: 13.174

Surface and Volume Properties
Accessible surface: 426.295	Positive charged surface: 262.194	Negative charged surface: 164.101	Volume: 211.625
Hydrophobic surface: 332.766	Hydrophilic surface: 93.529

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00068532
ASINEX-ZINC00068504