MMsINC Database Search


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MMsINC code: MMs02814311

Type: Neutral
Formula: C₁₂H₉NO

SMILES:

O=C\C=C\c1nc2c(cc1)cccc2

InChI:

InChI=1/C12H9NO/c14-9-3-5-11-8-7-10-4-1-2-6-12(10)13-11/h1-9H/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0821 kcal/mol

Physical Properties
Molecular Weight: 183.21 g/mol	logS: -2.63827	SlogP: 2.4469	Reactive groups: 1

Topological Properties
Globularity: 7.16311e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09835	Sterimol/B3: 3.72296
Sterimol/B4: 4.79519	Sterimol/L: 13.1702

Surface and Volume Properties
Accessible surface: 391.871	Positive charged surface: 203.239	Negative charged surface: 183.096	Volume: 183.25
Hydrophobic surface: 306.059	Hydrophilic surface: 85.812

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.