MMsINC Database Search


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MMsINC code: MMs02795990

Type: Ionized
Formula: C₁₆H₁₀N₃O₄-

SMILES:

O1c2cc(Nc3ncnc4c3c(ccc4)C(=O)[O-])ccc2OC1

InChI:

InChI=1/C16H11N3O4/c20-16(21)10-2-1-3-11-14(10)15(18-7-17-11)19-9-4-5-12-13(6-9)23-8-22-12/h1-7H,8H2,(H,20,21)(H,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6475 kcal/mol

Physical Properties
Molecular Weight: 308.273 g/mol	logS: -4.25095	SlogP: 1.4656	Reactive groups: 0

Topological Properties
Globularity: 0.0156546	Sterimol/B1: 2.30019	Sterimol/B2: 2.87005	Sterimol/B3: 4.65758
Sterimol/B4: 6.01518	Sterimol/L: 15.6464

Surface and Volume Properties
Accessible surface: 492.545	Positive charged surface: 284.203	Negative charged surface: 202.323	Volume: 263.875
Hydrophobic surface: 307.933	Hydrophilic surface: 184.612

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:

MMs02795989
PUBCHEM-ZINC01293068