MMsINC Database Search


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MMsINC code: MMs00846693

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1cc(ccc1)C

InChI:

InChI=1/C15H11NO2/c1-10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)15(16)18/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4108 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -4.23251	SlogP: 2.79562	Reactive groups: 0

Topological Properties
Globularity: 0.00463367	Sterimol/B1: 2.10422	Sterimol/B2: 2.51232	Sterimol/B3: 2.51945
Sterimol/B4: 6.04489	Sterimol/L: 14.0702

Surface and Volume Properties
Accessible surface: 445.154	Positive charged surface: 233.409	Negative charged surface: 211.745	Volume: 226.125
Hydrophobic surface: 375.253	Hydrophilic surface: 69.901

Pharmacophoric Properties
Hydrogen bond donors: 0	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.