MMsINC Database Search


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MMsINC code: MMs02321355

Type: Ionized
Formula: C₁₆H₁₂N₃O₃-

SMILES:

O=C([O-])c1ccc(N(Cc2[nH]c3c(n2)cccc3)C=O)cc1

InChI:

InChI=1/C16H13N3O3/c20-10-19(12-7-5-11(6-8-12)16(21)22)9-15-17-13-3-1-2-4-14(13)18-15/h1-8,10H,9H2,(H,17,18)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4121 kcal/mol

Physical Properties
Molecular Weight: 294.29 g/mol	logS: -3.62653	SlogP: 1.3558	Reactive groups: 0

Topological Properties
Globularity: 0.0881273	Sterimol/B1: 2.72701	Sterimol/B2: 2.97897	Sterimol/B3: 4.36733
Sterimol/B4: 6.61419	Sterimol/L: 16.0234

Surface and Volume Properties
Accessible surface: 515.203	Positive charged surface: 260.089	Negative charged surface: 255.114	Volume: 270.5
Hydrophobic surface: 332.243	Hydrophilic surface: 182.96

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02321354
NCID-ZINC01688755