MMsINC Database Search


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MMsINC code: MMs02583185

Type: Ionized
Formula: C₁₅H₁₅N₂O₂-

SMILES:

O=C([O-])c1cc2c(nc(cc2N2CCCC2)C)cc1

InChI:

InChI=1/C15H16N2O2/c1-10-8-14(17-6-2-3-7-17)12-9-11(15(18)19)4-5-13(12)16-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1713 kcal/mol

Physical Properties
Molecular Weight: 255.297 g/mol	logS: -2.99645	SlogP: 1.50692	Reactive groups: 0

Topological Properties
Globularity: 0.0884885	Sterimol/B1: 1.969	Sterimol/B2: 3.42585	Sterimol/B3: 3.56397
Sterimol/B4: 10.2643	Sterimol/L: 12.0914

Surface and Volume Properties
Accessible surface: 480.967	Positive charged surface: 299.917	Negative charged surface: 177.571	Volume: 250.625
Hydrophobic surface: 360.476	Hydrophilic surface: 120.491

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:

MMs02583184
OTAVA-ZINC04226416