MMsINC Database Search


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MMsINC code: MMs03217578

Type: Neutral
Formula: C₁₃H₉NO

SMILES:

Oc1c2c(c3ncccc3cc2)ccc1

InChI:

InChI=1/C13H9NO/c15-12-5-1-4-11-10(12)7-6-9-3-2-8-14-13(9)11/h1-8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0576 kcal/mol

Physical Properties
Molecular Weight: 195.221 g/mol	logS: -3.48935	SlogP: 3.0936	Reactive groups: 0

Topological Properties
Globularity: 0.00377771	Sterimol/B1: 2.16023	Sterimol/B2: 2.19228	Sterimol/B3: 2.44448
Sterimol/B4: 6.27806	Sterimol/L: 12.086

Surface and Volume Properties
Accessible surface: 383.801	Positive charged surface: 219.002	Negative charged surface: 148.192	Volume: 190.125
Hydrophobic surface: 323.905	Hydrophilic surface: 59.896

Pharmacophoric Properties
Hydrogen bond donors: 1	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.