MMsINC Database Search


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MMsINC code: MMs00772556

Type: Ionized
Formula: C₁₆H₁₃N₄O₂-

SMILES:

O=C([O-])c1ccc(N\N=C\c2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C16H14N4O2/c1-20-14-5-3-2-4-13(14)18-15(20)10-17-19-12-8-6-11(7-9-12)16(21)22/h2-10,19H,1H3,(H,21,22)/p-1/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6349 kcal/mol

Physical Properties
Molecular Weight: 293.306 g/mol	logS: -3.38229	SlogP: 1.742	Reactive groups: 0

Topological Properties
Globularity: 0.00233402	Sterimol/B1: 1.969	Sterimol/B2: 2.38235	Sterimol/B3: 2.38571
Sterimol/B4: 7.23605	Sterimol/L: 18.3612

Surface and Volume Properties
Accessible surface: 545.838	Positive charged surface: 305.11	Negative charged surface: 240.728	Volume: 277.125
Hydrophobic surface: 393.655	Hydrophilic surface: 152.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00772555
CHEMBRIDGE-ZINC04599456