MMsINC Database Search


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MMsINC code: MMs02241448

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

[nH]1cc(c2c1nc(nc2Nc1c(cccc1C)C)C)C

InChI:

InChI=1/C16H18N4/c1-9-6-5-7-10(2)14(9)20-16-13-11(3)8-17-15(13)18-12(4)19-16/h5-8H,1-4H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1578 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -4.21998	SlogP: 3.93518	Reactive groups: 0

Topological Properties
Globularity: 0.178748	Sterimol/B1: 2.37644	Sterimol/B2: 4.47764	Sterimol/B3: 5.72951
Sterimol/B4: 6.14906	Sterimol/L: 13.3751

Surface and Volume Properties
Accessible surface: 494.777	Positive charged surface: 311.527	Negative charged surface: 180.017	Volume: 271.125
Hydrophobic surface: 415.192	Hydrophilic surface: 79.585

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.