MMsINC Database Search


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MMsINC code: MMs02286864

Type: Neutral
Formula: C₁₀H₇NO

SMILES:

O=Cc1ncc2c(c1)cccc2

InChI:

InChI=1/C10H7NO/c12-7-10-5-8-3-1-2-4-9(8)6-11-10/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7685 kcal/mol

Physical Properties
Molecular Weight: 157.172 g/mol	logS: -2.16365	SlogP: 2.0473	Reactive groups: 1

Topological Properties
Globularity: 1.59436e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09906	Sterimol/B3: 2.94941
Sterimol/B4: 5.41248	Sterimol/L: 11.5011

Surface and Volume Properties
Accessible surface: 341.178	Positive charged surface: 194.656	Negative charged surface: 135.45	Volume: 155.375
Hydrophobic surface: 256.312	Hydrophilic surface: 84.866

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.