MMsINC Database Search


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MMsINC code: MMs02214215

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

Oc1c2nc(ccc2ccc1)-c1ccccc1

InChI:

InChI=1/C15H11NO/c17-14-8-4-7-12-9-10-13(16-15(12)14)11-5-2-1-3-6-11/h1-10,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2164 kcal/mol

Physical Properties
Molecular Weight: 221.259 g/mol	logS: -4.00665	SlogP: 3.6074	Reactive groups: 0

Topological Properties
Globularity: 0.00216437	Sterimol/B1: 2.14648	Sterimol/B2: 2.17627	Sterimol/B3: 4.00932
Sterimol/B4: 5.02539	Sterimol/L: 14.1667

Surface and Volume Properties
Accessible surface: 439.769	Positive charged surface: 226.552	Negative charged surface: 202.146	Volume: 219.75
Hydrophobic surface: 373.386	Hydrophilic surface: 66.383

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.