MMsINC Database Search


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MMsINC code: MMs01074221

Type: Ionized
Formula: C₁₄H₁₂N₃O₃-

SMILES:

O=C(Nc1ccc(cc1N)C(=O)[O-])c1ccc(N)cc1

InChI:

InChI=1/C14H13N3O3/c15-10-4-1-8(2-5-10)13(18)17-12-6-3-9(14(19)20)7-11(12)16/h1-7H,15-16H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.682 kcal/mol

Physical Properties
Molecular Weight: 270.268 g/mol	logS: -3.02648	SlogP: 0.4668	Reactive groups: 0

Topological Properties
Globularity: 0.0282264	Sterimol/B1: 2.097	Sterimol/B2: 2.68375	Sterimol/B3: 3.57625
Sterimol/B4: 5.77664	Sterimol/L: 16.4359

Surface and Volume Properties
Accessible surface: 489.356	Positive charged surface: 266.441	Negative charged surface: 222.915	Volume: 245.5
Hydrophobic surface: 250.676	Hydrophilic surface: 238.68

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01074220
CHEMSTAR-ZINC00262120