MMsINC Database Search


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MMsINC code: MMs02243981

Type: Neutral
Formula: C₁₀H₁₂N₆

SMILES:

n1c(cc(nc1N)C)-c1nc(nc(c1)C)N

InChI:

InChI=1/C10H12N6/c1-5-3-7(15-9(11)13-5)8-4-6(2)14-10(12)16-8/h3-4H,1-2H3,(H2,11,13,15)(H2,12,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.2315 kcal/mol

Physical Properties
Molecular Weight: 216.248 g/mol	logS: -2.8266	SlogP: 0.71484	Reactive groups: 0

Topological Properties
Globularity: 0.011865	Sterimol/B1: 2.09812	Sterimol/B2: 2.51209	Sterimol/B3: 3.28644
Sterimol/B4: 6.6876	Sterimol/L: 12.8302

Surface and Volume Properties
Accessible surface: 444.727	Positive charged surface: 315.828	Negative charged surface: 128.898	Volume: 205.5
Hydrophobic surface: 231.832	Hydrophilic surface: 212.895

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.