MMsINC Database Search


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MMsINC code: MMs02818984

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

OC(c1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C16H13NO/c18-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17-15/h1-11,16,18H/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2825 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -3.66526	SlogP: 3.412	Reactive groups: 0

Topological Properties
Globularity: 0.115158	Sterimol/B1: 3.06525	Sterimol/B2: 3.16441	Sterimol/B3: 4.69282
Sterimol/B4: 5.88654	Sterimol/L: 13.0549

Surface and Volume Properties
Accessible surface: 465.525	Positive charged surface: 247.475	Negative charged surface: 211.557	Volume: 238
Hydrophobic surface: 419.939	Hydrophilic surface: 45.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.