MMsINC Database Search


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MMsINC code: MMs00020711

Type: Neutral
Formula: C₁₀H₇NO

SMILES:

O=Cc1c2c(nccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7283 kcal/mol

Physical Properties
Molecular Weight: 157.172 g/mol	logS: -1.97953	SlogP: 2.0473	Reactive groups: 1

Topological Properties
Globularity: 2.28401e-07	Sterimol/B1: 2.09725	Sterimol/B2: 2.09848	Sterimol/B3: 2.99288
Sterimol/B4: 5.95442	Sterimol/L: 9.95243

Surface and Volume Properties
Accessible surface: 329.502	Positive charged surface: 190.634	Negative charged surface: 133.332	Volume: 156.375
Hydrophobic surface: 249.459	Hydrophilic surface: 80.043

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.