MMsINC Database Search


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MMsINC code: MMs03827220

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)\C=N/N=C(N)N

InChI:

InChI=1/C16H18N4O2/c1-21-15-9-13(10-19-20-16(17)18)7-8-14(15)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)=89.8214 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -3.78688	SlogP: 2.1479	Reactive groups: 0

Topological Properties
Globularity: 0.0442224	Sterimol/B1: 2.20851	Sterimol/B2: 3.35572	Sterimol/B3: 3.96423
Sterimol/B4: 9.492	Sterimol/L: 17.2718

Surface and Volume Properties
Accessible surface: 577.237	Positive charged surface: 402.792	Negative charged surface: 174.446	Volume: 291.125
Hydrophobic surface: 389.499	Hydrophilic surface: 187.738

Pharmacophoric Properties
Hydrogen bond donors: 2	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.