MMsINC Database Search


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MMsINC code: MMs02236656

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O=C(N)c1c2c(c3c(cccc3)c1C)cccc2

InChI:

InChI=1/C16H13NO/c1-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15(10)16(17)18/h2-9H,1H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0299 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -5.86668	SlogP: 3.40032	Reactive groups: 0

Topological Properties
Globularity: 0.0447327	Sterimol/B1: 2.00258	Sterimol/B2: 2.90965	Sterimol/B3: 3.22541
Sterimol/B4: 8.70087	Sterimol/L: 11.476

Surface and Volume Properties
Accessible surface: 435.208	Positive charged surface: 221.475	Negative charged surface: 193.328	Volume: 232.875
Hydrophobic surface: 345.568	Hydrophilic surface: 89.64

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.