MMsINC Database Search


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MMsINC code: MMs00359149

Type: Ionized
Formula: C₁₅H₇N₂O₃-

SMILES:

o1c(ccc1C=C(C#N)C#N)-c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C15H8N2O3/c16-8-10(9-17)6-13-4-5-14(20-13)11-2-1-3-12(7-11)15(18)19/h1-7H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4519 kcal/mol

Physical Properties
Molecular Weight: 263.232 g/mol	logS: -5.00519	SlogP: 1.74067	Reactive groups: 0

Topological Properties
Globularity: 0.0576662	Sterimol/B1: 2.66777	Sterimol/B2: 3.52818	Sterimol/B3: 4.20009
Sterimol/B4: 5.93656	Sterimol/L: 14.8555

Surface and Volume Properties
Accessible surface: 481.218	Positive charged surface: 209.423	Negative charged surface: 271.794	Volume: 241.625
Hydrophobic surface: 250.834	Hydrophilic surface: 230.384

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00359148
ASINEX-ZINC04674855