MMsINC Database Search


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MMsINC code: MMs02200973

Type: Ionized
Formula: C₂₀H₁₅N₄O₂-

SMILES:

O=C([O-])c1ccc(cc1)\C=N\N=C(/Nc1ccccc1)\c1ncccc1

InChI:

InChI=1/C20H16N4O2/c25-20(26)16-11-9-15(10-12-16)14-22-24-19(18-8-4-5-13-21-18)23-17-6-2-1-3-7-17/h1-14H,(H,23,24)(H,25,26)/p-1/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5339 kcal/mol

Physical Properties
Molecular Weight: 343.366 g/mol	logS: -4.58141	SlogP: 2.3379	Reactive groups: 0

Topological Properties
Globularity: 0.0141891	Sterimol/B1: 2.4764	Sterimol/B2: 2.73341	Sterimol/B3: 2.73745
Sterimol/B4: 10.4792	Sterimol/L: 17.9997

Surface and Volume Properties
Accessible surface: 613.971	Positive charged surface: 338.317	Negative charged surface: 275.654	Volume: 332.875
Hydrophobic surface: 470.726	Hydrophilic surface: 143.245

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02200972
NANOSIN-ZINC01958590