MMsINC Database Search


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MMsINC code: MMs03416167

Type: Neutral
Formula: C₁₀H₁₄N₄

SMILES:

n1c(N)c2CC3CC(CC3)c2nc1N

InChI:

InChI=1/C10H14N4/c11-9-7-4-5-1-2-6(3-5)8(7)13-10(12)14-9/h5-6H,1-4H2,(H4,11,12,13,14)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.69948 kcal/mol

Physical Properties
Molecular Weight: 190.25 g/mol	logS: -2.34626	SlogP: 1.08077	Reactive groups: 0

Topological Properties
Globularity: 0.166796	Sterimol/B1: 2.29124	Sterimol/B2: 3.81542	Sterimol/B3: 4.72295
Sterimol/B4: 4.72846	Sterimol/L: 10.8465

Surface and Volume Properties
Accessible surface: 378.835	Positive charged surface: 298.773	Negative charged surface: 80.0613	Volume: 183.75
Hydrophobic surface: 205.393	Hydrophilic surface: 173.442

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.