MMsINC Database Search


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MMsINC code: MMs00081823

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

O=C(c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H11NO/c17-15(11-6-2-1-3-7-11)13-10-16-14-9-5-4-8-12(13)14/h1-10,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0497 kcal/mol

Physical Properties
Molecular Weight: 221.259 g/mol	logS: -3.74759	SlogP: 3.3989	Reactive groups: 0

Topological Properties
Globularity: 0.0207918	Sterimol/B1: 2.60388	Sterimol/B2: 2.63434	Sterimol/B3: 3.8142
Sterimol/B4: 4.23628	Sterimol/L: 14.4095

Surface and Volume Properties
Accessible surface: 438.067	Positive charged surface: 222.573	Negative charged surface: 210.097	Volume: 220.125
Hydrophobic surface: 362.468	Hydrophilic surface: 75.599

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