MMsINC Database Search


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MMsINC code: MMs02131372

Type: Ionized
Formula: C₁₃H₁₀N₃O₃-

SMILES:

O=C(Nc1n(ncc1)-c1ccccc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C13H11N3O3/c17-12(6-7-13(18)19)15-11-8-9-14-16(11)10-4-2-1-3-5-10/h1-9H,(H,15,17)(H,18,19)/p-1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1957 kcal/mol

Physical Properties
Molecular Weight: 256.241 g/mol	logS: -2.81425	SlogP: 0.1169	Reactive groups: 0

Topological Properties
Globularity: 0.0258591	Sterimol/B1: 2.42887	Sterimol/B2: 2.66432	Sterimol/B3: 2.69412
Sterimol/B4: 8.29991	Sterimol/L: 14.8135

Surface and Volume Properties
Accessible surface: 475.696	Positive charged surface: 225.235	Negative charged surface: 250.461	Volume: 232.625
Hydrophobic surface: 311.807	Hydrophilic surface: 163.889

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

search links for this molecule:

Parent related molecule:

MMs02131371
MAYBRIDGE-ZINC00098660