MMsINC Database Search


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MMsINC code: MMs02796175

Type: Ionized
Formula: C₁₆H₉N₄O₂-

SMILES:

O=C([O-])c1cc2ncnc(-n3c4c(nc3)cccc4)c2cc1

InChI:

InChI=1/C16H10N4O2/c21-16(22)10-5-6-11-13(7-10)17-8-18-15(11)20-9-19-12-3-1-2-4-14(12)20/h1-9H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3832 kcal/mol

Physical Properties
Molecular Weight: 289.274 g/mol	logS: -4.8131	SlogP: 1.3322	Reactive groups: 0

Topological Properties
Globularity: 0.0273735	Sterimol/B1: 2.38614	Sterimol/B2: 3.48275	Sterimol/B3: 3.76992
Sterimol/B4: 5.52996	Sterimol/L: 15.8742

Surface and Volume Properties
Accessible surface: 485.101	Positive charged surface: 249.3	Negative charged surface: 230.965	Volume: 259.625
Hydrophobic surface: 302.416	Hydrophilic surface: 182.685

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02796174
PUBCHEM-ZINC01293345