MMsINC Database Search


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MMsINC code: MMs01637447

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1OC)\C=N\NC(N)=N

InChI:

InChI=1/C16H18N4O2/c1-21-14-8-7-13(10-19-20-16(17)18)9-15(14)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H4,17,18,20)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3132 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -3.78688	SlogP: 2.35757	Reactive groups: 0

Topological Properties
Globularity: 0.0367578	Sterimol/B1: 2.15298	Sterimol/B2: 3.6168	Sterimol/B3: 3.61985
Sterimol/B4: 8.87363	Sterimol/L: 18.5665

Surface and Volume Properties
Accessible surface: 583.373	Positive charged surface: 391.977	Negative charged surface: 191.396	Volume: 294
Hydrophobic surface: 397.94	Hydrophilic surface: 185.433

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.