MMsINC Database Search


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MMsINC code: MMs02601712

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O1c2c(cccc2)/C(=N\O)/C=C1c1ccc(cc1)C

InChI:

InChI=1/C16H13NO2/c1-11-6-8-12(9-7-11)16-10-14(17-18)13-4-2-3-5-15(13)19-16/h2-10,18H,1H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3306 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.83763	SlogP: 3.60682	Reactive groups: 0

Topological Properties
Globularity: 0.00760442	Sterimol/B1: 2.46687	Sterimol/B2: 2.51876	Sterimol/B3: 4.15921
Sterimol/B4: 6.39862	Sterimol/L: 15.0659

Surface and Volume Properties
Accessible surface: 487.238	Positive charged surface: 270.632	Negative charged surface: 216.606	Volume: 246.625
Hydrophobic surface: 407.753	Hydrophilic surface: 79.485

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.