MMsINC Database Search


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MMsINC code: MMs03241135

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1nn(c2c1cccc2)C(C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C17H16N4/c1-12(21-17-10-6-4-8-15(17)18-19-21)14-11-20(2)16-9-5-3-7-13(14)16/h3-12H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8522 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -3.32969	SlogP: 3.987	Reactive groups: 0

Topological Properties
Globularity: 0.170367	Sterimol/B1: 2.13269	Sterimol/B2: 3.38268	Sterimol/B3: 6.1063
Sterimol/B4: 6.55616	Sterimol/L: 13.6025

Surface and Volume Properties
Accessible surface: 518.199	Positive charged surface: 292.951	Negative charged surface: 220.127	Volume: 278.375
Hydrophobic surface: 438.918	Hydrophilic surface: 79.281

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.