MMsINC Database Search


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MMsINC code: MMs01243968

Type: Ionized
Formula: C₁₇H₁₀NO₂-

SMILES:

O=C([O-])c1c2-c3c(Cc2nc2c1cccc2)cccc3

InChI:

InChI=1/C17H11NO2/c19-17(20)16-12-7-3-4-8-13(12)18-14-9-10-5-1-2-6-11(10)15(14)16/h1-8H,9H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5308 kcal/mol

Physical Properties
Molecular Weight: 260.272 g/mol	logS: -4.94	SlogP: 2.16947	Reactive groups: 0

Topological Properties
Globularity: 0.0134104	Sterimol/B1: 2.87777	Sterimol/B2: 2.96389	Sterimol/B3: 4.18631
Sterimol/B4: 4.85508	Sterimol/L: 14.2203

Surface and Volume Properties
Accessible surface: 457.35	Positive charged surface: 216.542	Negative charged surface: 225.028	Volume: 243.125
Hydrophobic surface: 368.26	Hydrophilic surface: 89.09

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:

MMs01243967
ENAMINE-ZINC01754463