MMsINC Database Search


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MMsINC code: MMs02200972

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

OC(=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)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.109 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -4.32096	SlogP: 3.6726	Reactive groups: 0

Topological Properties
Globularity: 0.0266743	Sterimol/B1: 2.42414	Sterimol/B2: 3.02707	Sterimol/B3: 3.26107
Sterimol/B4: 9.78265	Sterimol/L: 17.4307

Surface and Volume Properties
Accessible surface: 600.3	Positive charged surface: 355.022	Negative charged surface: 245.277	Volume: 328.375
Hydrophobic surface: 444.153	Hydrophilic surface: 156.147

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02200973
NANOSIN-ZINC01958590