MMsINC Database Search


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MMsINC code: MMs03470418

Type: Neutral
Formula: C₁₄H₁₆N₄

SMILES:

n1c(N)c2CC(CCc2nc1N)c1ccccc1

InChI:

InChI=1/C14H16N4/c15-13-11-8-10(9-4-2-1-3-5-9)6-7-12(11)17-14(16)18-13/h1-5,10H,6-8H2,(H4,15,16,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.36574 kcal/mol

Physical Properties
Molecular Weight: 240.31 g/mol	logS: -3.23347	SlogP: 1.91344	Reactive groups: 0

Topological Properties
Globularity: 0.0875388	Sterimol/B1: 3.52171	Sterimol/B2: 3.91933	Sterimol/B3: 4.40936
Sterimol/B4: 4.65533	Sterimol/L: 14.9125

Surface and Volume Properties
Accessible surface: 466.24	Positive charged surface: 320.691	Negative charged surface: 145.548	Volume: 236
Hydrophobic surface: 290.725	Hydrophilic surface: 175.515

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.