MMsINC Database Search


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MMsINC code: MMs02509690

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O=C1NC(=O)CC1c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C18H14N2O2/c21-15-10-13(18(22)20-15)16-12-8-4-5-9-14(12)19-17(16)11-6-2-1-3-7-11/h1-9,13,19H,10H2,(H,20,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0065 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.57019	SlogP: 2.965	Reactive groups: 0

Topological Properties
Globularity: 0.0990887	Sterimol/B1: 3.04209	Sterimol/B2: 4.38896	Sterimol/B3: 5.36239
Sterimol/B4: 5.79163	Sterimol/L: 13.8245

Surface and Volume Properties
Accessible surface: 504.283	Positive charged surface: 255.098	Negative charged surface: 246.006	Volume: 273.5
Hydrophobic surface: 363.291	Hydrophilic surface: 140.992

Pharmacophoric Properties
Hydrogen bond donors: 2	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.