MMsINC Database Search


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MMsINC code: MMs02547301

Type: Ionized
Formula: C₁₇H₁₃N₂O₂-

SMILES:

O=C([O-])\C=C\c1n2c(nc1-c1ccccc1)C=C(C=C2)C

InChI:

InChI=1/C17H14N2O2/c1-12-9-10-19-14(7-8-16(20)21)17(18-15(19)11-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)/p-1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3145 kcal/mol

Physical Properties
Molecular Weight: 277.303 g/mol	logS: -4.22989	SlogP: 2.2008	Reactive groups: 0

Topological Properties
Globularity: 0.047106	Sterimol/B1: 3.10704	Sterimol/B2: 3.25489	Sterimol/B3: 3.66637
Sterimol/B4: 7.47159	Sterimol/L: 14.585

Surface and Volume Properties
Accessible surface: 512.262	Positive charged surface: 257.852	Negative charged surface: 254.41	Volume: 270.625
Hydrophobic surface: 398.887	Hydrophilic surface: 113.375

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:

MMs02547300
OAKWOOD-ZINC02599588