MMsINC Database Search


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MMsINC code: MMs02818458

Type: Neutral
Formula: C₁₀H₁₁N₅

SMILES:

n1c(-c2ccccc2)c(N)c(nc1N)N

InChI:

InChI=1/C10H11N5/c11-7-8(6-4-2-1-3-5-6)14-10(13)15-9(7)12/h1-5H,11H2,(H4,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4404 kcal/mol

Physical Properties
Molecular Weight: 201.233 g/mol	logS: -2.75856	SlogP: 0.8902	Reactive groups: 0

Topological Properties
Globularity: 0.0490996	Sterimol/B1: 2.76512	Sterimol/B2: 2.77383	Sterimol/B3: 4.39204
Sterimol/B4: 4.65679	Sterimol/L: 12.0153

Surface and Volume Properties
Accessible surface: 406.266	Positive charged surface: 273.497	Negative charged surface: 129.209	Volume: 188.75
Hydrophobic surface: 189.029	Hydrophilic surface: 217.237

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.