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MMsINC code: MMs01883551

Type: Ionized
Formula: C₁₅H₁₂N₃O₃-

SMILES:

o1c2c(ncnc2N2CCCC2C(=O)[O-])c2c1cccc2

InChI:

InChI=1/C15H13N3O3/c19-15(20)10-5-3-7-18(10)14-13-12(16-8-17-14)9-4-1-2-6-11(9)21-13/h1-2,4,6,8,10H,3,5,7H2,(H,19,20)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5235 kcal/mol

Physical Properties
Molecular Weight: 282.279 g/mol	logS: -4.59589	SlogP: 1.0947	Reactive groups: 0

Topological Properties
Globularity: 0.0384228	Sterimol/B1: 3.22525	Sterimol/B2: 3.85729	Sterimol/B3: 4.20266
Sterimol/B4: 5.6988	Sterimol/L: 14.2159

Surface and Volume Properties
Accessible surface: 493.017	Positive charged surface: 308.013	Negative charged surface: 178.76	Volume: 252.375
Hydrophobic surface: 346.873	Hydrophilic surface: 146.144

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01883550
IBS-ZINC04302467