MMsINC Database Search


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MMsINC code: MMs00004617

Type: Neutral
Formula: C₁₁H₇NO

SMILES:

O=C=Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C11H7NO/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2098 kcal/mol

Physical Properties
Molecular Weight: 169.183 g/mol	logS: -3.19307	SlogP: 2.8071	Reactive groups: 1

Topological Properties
Globularity: 1.2312e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09907	Sterimol/B3: 3.82486
Sterimol/B4: 4.6728	Sterimol/L: 11.6199

Surface and Volume Properties
Accessible surface: 354.757	Positive charged surface: 174.322	Negative charged surface: 169.364	Volume: 167.75
Hydrophobic surface: 271.534	Hydrophilic surface: 83.223

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.