MMsINC Database Search


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MMsINC code: MMs02102608

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

Oc1cc(ccc1)-c1nc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4285 kcal/mol

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

Topological Properties
Globularity: 0.00177914	Sterimol/B1: 2.12688	Sterimol/B2: 2.27725	Sterimol/B3: 3.90236
Sterimol/B4: 4.65034	Sterimol/L: 14.2166

Surface and Volume Properties
Accessible surface: 435.691	Positive charged surface: 228.213	Negative charged surface: 197.217	Volume: 219.375
Hydrophobic surface: 365.626	Hydrophilic surface: 70.065

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.