MMsINC Database Search


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MMsINC code: MMs02382132

Type: Tautomer
Formula: C₁₄H₁₁NO₂

SMILES:

O=C(CC(=O)c1ccncc1)c1ccccc1

InChI:

InChI=1/C14H11NO2/c16-13(11-4-2-1-3-5-11)10-14(17)12-6-8-15-9-7-12/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7143 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -2.41282	SlogP: 2.5373	Reactive groups: 0

Topological Properties
Globularity: 0.00434998	Sterimol/B1: 2.37418	Sterimol/B2: 2.37591	Sterimol/B3: 3.53058
Sterimol/B4: 4.63955	Sterimol/L: 14.943

Surface and Volume Properties
Accessible surface: 449.023	Positive charged surface: 270.599	Negative charged surface: 178.424	Volume: 220.875
Hydrophobic surface: 369.585	Hydrophilic surface: 79.438

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs02382131
NCID-ZINC03953987