MMsINC Database Search


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MMsINC code: MMs00343695

Type: Ionized
Formula: C₁₉H₁₄N₃O₇-

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)\C=C/1\C(=NN(C\1=O)c1cc(ccc1)C(
=O)[O-])C

InChI:

InChI=1/C19H15N3O7/c1-10-14(6-11-7-15(22(27)28)17(23)16(8-11)29-2)18(24)21(20-10)13-5-3-4-12(9-13)19(25)26/h3-9,23H,1-2H3,(H,25,26)/p-1/b14-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.797 kcal/mol

Physical Properties
Molecular Weight: 396.335 g/mol	logS: -5.16704	SlogP: 1.4786	Reactive groups: 0

Topological Properties
Globularity: 0.151494	Sterimol/B1: 1.969	Sterimol/B2: 5.01547	Sterimol/B3: 6.03714
Sterimol/B4: 9.10689	Sterimol/L: 16.9727

Surface and Volume Properties
Accessible surface: 631.712	Positive charged surface: 335.981	Negative charged surface: 295.731	Volume: 337
Hydrophobic surface: 383.789	Hydrophilic surface: 247.923

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00343694
ASINEX-ZINC04499175