MMsINC Database Search


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MMsINC code: MMs03167396

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1c2c(cccc2N\N=C(/C)\c2ccc(N)cc2)ccc1

InChI:

InChI=1/C17H16N4/c1-12(13-7-9-15(18)10-8-13)20-21-16-6-2-4-14-5-3-11-19-17(14)16/h2-11,21H,18H2,1H3/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.701 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -3.62249	SlogP: 3.6531	Reactive groups: 0

Topological Properties
Globularity: 0.0320341	Sterimol/B1: 2.27622	Sterimol/B2: 2.71791	Sterimol/B3: 3.04252
Sterimol/B4: 8.37561	Sterimol/L: 13.7972

Surface and Volume Properties
Accessible surface: 521.187	Positive charged surface: 335.151	Negative charged surface: 180.919	Volume: 277.75
Hydrophobic surface: 435.099	Hydrophilic surface: 86.088

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.