MMsINC Database Search


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MMsINC code: MMs02332334

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O(C)c1ccc(cc1)C=1NNC(=NN=1)c1ccc(OC)cc1

InChI:

InChI=1/C16H16N4O2/c1-21-13-7-3-11(4-8-13)15-17-19-16(20-18-15)12-5-9-14(22-2)10-6-12/h3-10H,1-2H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.214 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -4.13446	SlogP: 1.92	Reactive groups: 0

Topological Properties
Globularity: 0.00490179	Sterimol/B1: 2.35173	Sterimol/B2: 2.43951	Sterimol/B3: 2.46098
Sterimol/B4: 4.88524	Sterimol/L: 20.3909

Surface and Volume Properties
Accessible surface: 553.81	Positive charged surface: 368.92	Negative charged surface: 184.89	Volume: 281.75
Hydrophobic surface: 441.822	Hydrophilic surface: 111.988

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.