MMsINC Database Search


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MMsINC code: MMs02225624

Type: Ionized
Formula: C₁₃H₁₀NO₂-

SMILES:

O=C([O-])c1ncccc1Cc1ccccc1

InChI:

InChI=1/C13H11NO2/c15-13(16)12-11(7-4-8-14-12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0269 kcal/mol

Physical Properties
Molecular Weight: 212.228 g/mol	logS: -2.31244	SlogP: 1.03587	Reactive groups: 0

Topological Properties
Globularity: 0.176605	Sterimol/B1: 2.48685	Sterimol/B2: 4.27099	Sterimol/B3: 4.51257
Sterimol/B4: 4.90949	Sterimol/L: 11.8951

Surface and Volume Properties
Accessible surface: 407.462	Positive charged surface: 214.993	Negative charged surface: 192.469	Volume: 207.625
Hydrophobic surface: 314.212	Hydrophilic surface: 93.25

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02225623
NCID-ZINC01563880