MMsINC Database Search


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MMsINC code: MMs02315435

Type: Neutral
Formula: C₁₂H₁₅N₅

SMILES:

n1c(Nc2cc(C)c(cc2)C)cc(nc1N)N

InChI:

InChI=1/C12H15N5/c1-7-3-4-9(5-8(7)2)15-11-6-10(13)16-12(14)17-11/h3-6H,1-2H3,(H5,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6501 kcal/mol

Physical Properties
Molecular Weight: 229.287 g/mol	logS: -3.52192	SlogP: 2.00144	Reactive groups: 0

Topological Properties
Globularity: 0.033712	Sterimol/B1: 2.58299	Sterimol/B2: 3.19003	Sterimol/B3: 3.39953
Sterimol/B4: 5.13547	Sterimol/L: 14.03

Surface and Volume Properties
Accessible surface: 467.014	Positive charged surface: 319.388	Negative charged surface: 147.626	Volume: 226.625
Hydrophobic surface: 265.417	Hydrophilic surface: 201.597

Pharmacophoric Properties
Hydrogen bond donors: 3	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.