MMsINC Database Search


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MMsINC code: MMs03241131

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

n1nn(c2c1cccc2)C(C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H18N4/c1-12(13-8-10-14(11-9-13)19(2)3)20-16-7-5-4-6-15(16)17-18-20/h4-12H,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6713 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -3.07319	SlogP: 3.2021	Reactive groups: 0

Topological Properties
Globularity: 0.142974	Sterimol/B1: 2.12082	Sterimol/B2: 2.34255	Sterimol/B3: 5.81441
Sterimol/B4: 6.42028	Sterimol/L: 15.0554

Surface and Volume Properties
Accessible surface: 517.996	Positive charged surface: 334.637	Negative charged surface: 183.359	Volume: 272.625
Hydrophobic surface: 449.751	Hydrophilic surface: 68.245

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.