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MMsINC code: MMs02899155

Type: Ionized
Formula: C₁₂H₁₀N₃O₂-

SMILES:

O=C([O-])c1cc2ncnc(NCC=C)c2cc1

InChI:

InChI=1/C12H11N3O2/c1-2-5-13-11-9-4-3-8(12(16)17)6-10(9)14-7-15-11/h2-4,6-7H,1,5H2,(H,16,17)(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.746 kcal/mol

Physical Properties
Molecular Weight: 228.231 g/mol	logS: -2.96822	SlogP: 0.5912	Reactive groups: 0

Topological Properties
Globularity: 0.0208771	Sterimol/B1: 2.39467	Sterimol/B2: 3.09309	Sterimol/B3: 3.25617
Sterimol/B4: 6.46915	Sterimol/L: 14.5786

Surface and Volume Properties
Accessible surface: 439.661	Positive charged surface: 245.543	Negative charged surface: 188.939	Volume: 211.875
Hydrophobic surface: 215.488	Hydrophilic surface: 224.173

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02899154
PUBCHEM-ZINC02548295