MMsINC Database Search


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MMsINC code: MMs03255183

Type: Neutral
Formula: C₁₂H₁₅N₅

SMILES:

n1c(N)c(CCc2ccccc2)c(nc1N)N

InChI:

InChI=1/C12H15N5/c13-10-9(11(14)17-12(15)16-10)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.17152 kcal/mol

Physical Properties
Molecular Weight: 229.287 g/mol	logS: -2.85249	SlogP: 1.00834	Reactive groups: 0

Topological Properties
Globularity: 0.0274964	Sterimol/B1: 2.61713	Sterimol/B2: 2.82502	Sterimol/B3: 4.54724
Sterimol/B4: 4.54763	Sterimol/L: 14.9422

Surface and Volume Properties
Accessible surface: 447.356	Positive charged surface: 291.956	Negative charged surface: 155.4	Volume: 223.875
Hydrophobic surface: 228.568	Hydrophilic surface: 218.788

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.