MMsINC Database Search


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MMsINC code: MMs00176061

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

OC(=O)c1cc2nc([nH]c2cc1)CCc1ccccc1

InChI:

InChI=1/C16H14N2O2/c19-16(20)12-7-8-13-14(10-12)18-15(17-13)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1284 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.4702	SlogP: 3.04624	Reactive groups: 0

Topological Properties
Globularity: 0.0229196	Sterimol/B1: 2.88425	Sterimol/B2: 3.10704	Sterimol/B3: 3.87892
Sterimol/B4: 4.48623	Sterimol/L: 17.8877

Surface and Volume Properties
Accessible surface: 511.23	Positive charged surface: 302.143	Negative charged surface: 209.087	Volume: 256.375
Hydrophobic surface: 373.701	Hydrophilic surface: 137.529

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00176062
ASINEX-ZINC00812502