MMsINC Database Search


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MMsINC code: MMs02154102

Type: Tautomer
Formula: C₁₆H₂₀N₄

SMILES:

n12c3cc(C)c(cc3nc1N=C(N)C=C2C(CC)C)C

InChI:

InChI=1/C16H20N4/c1-5-9(2)13-8-15(17)19-16-18-12-6-10(3)11(4)7-14(12)20(13)16/h6-9H,5H2,1-4H3,(H2,17,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4068 kcal/mol

Physical Properties
Molecular Weight: 268.364 g/mol	logS: -5.29735	SlogP: 3.54244	Reactive groups: 0

Topological Properties
Globularity: 0.0501831	Sterimol/B1: 1.969	Sterimol/B2: 2.30318	Sterimol/B3: 4.11444
Sterimol/B4: 8.61939	Sterimol/L: 13.2205

Surface and Volume Properties
Accessible surface: 508.95	Positive charged surface: 325.346	Negative charged surface: 183.605	Volume: 273.125
Hydrophobic surface: 334.164	Hydrophilic surface: 174.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02154101
MAYBRIDGE-ZINC01041070