MMsINC Database Search


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MMsINC code: MMs02671253

Type: Neutral
Formula: C₁₃H₁₆N₄

SMILES:

n12ncnc1N(C)C(CC2c1ccccc1)C

InChI:

InChI=1/C13H16N4/c1-10-8-12(11-6-4-3-5-7-11)17-13(16(10)2)14-9-15-17/h3-7,9-10,12H,8H2,1-2H3/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.62 kcal/mol

Physical Properties
Molecular Weight: 228.299 g/mol	logS: -2.85226	SlogP: 2.1914	Reactive groups: 0

Topological Properties
Globularity: 0.154669	Sterimol/B1: 2.52136	Sterimol/B2: 2.59092	Sterimol/B3: 4.3048
Sterimol/B4: 6.9009	Sterimol/L: 12.7585

Surface and Volume Properties
Accessible surface: 439.162	Positive charged surface: 307.875	Negative charged surface: 131.288	Volume: 230.25
Hydrophobic surface: 349.202	Hydrophilic surface: 89.96

Pharmacophoric Properties
Hydrogen bond donors: 0	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.