MMsINC Database Search


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MMsINC code: MMs02492510

Type: Neutral
Formula: C₁₄H₁₁NO

SMILES:

Oc1cc(ccc1)-c1cc2n(c1)C=CC=C2

InChI:

InChI=1/C14H11NO/c16-14-6-3-4-11(9-14)12-8-13-5-1-2-7-15(13)10-12/h1-10,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.217 kcal/mol

Physical Properties
Molecular Weight: 209.248 g/mol	logS: -2.84025	SlogP: 3.3582	Reactive groups: 0

Topological Properties
Globularity: 0.00208957	Sterimol/B1: 2.15289	Sterimol/B2: 2.20912	Sterimol/B3: 3.20844
Sterimol/B4: 4.79641	Sterimol/L: 13.7568

Surface and Volume Properties
Accessible surface: 426.683	Positive charged surface: 215.645	Negative charged surface: 211.038	Volume: 210.75
Hydrophobic surface: 357.869	Hydrophilic surface: 68.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.