MMsINC Database Search


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MMsINC code: MMs02675336

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

Oc1c2nc(ccc2ccc1)Cc1ccccc1

InChI:

InChI=1/C16H13NO/c18-15-8-4-7-13-9-10-14(17-16(13)15)11-12-5-2-1-3-6-12/h1-10,18H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0618 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -3.56732	SlogP: 3.53117	Reactive groups: 0

Topological Properties
Globularity: 0.115075	Sterimol/B1: 2.73834	Sterimol/B2: 3.36389	Sterimol/B3: 4.84719
Sterimol/B4: 5.79774	Sterimol/L: 13.062

Surface and Volume Properties
Accessible surface: 464.643	Positive charged surface: 272.972	Negative charged surface: 185.648	Volume: 236.25
Hydrophobic surface: 410.278	Hydrophilic surface: 54.365

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.