MMsINC Database Search


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MMsINC code: MMs03202921

Type: Neutral
Formula: C₁₄H₁₈N₄

SMILES:

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

InChI:

InChI=1/C14H18N4/c1-2-3-9-11-12(10-7-5-4-6-8-10)13(15)18-14(16)17-11/h4-8H,2-3,9H2,1H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.167 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -4.61448	SlogP: 2.65057	Reactive groups: 0

Topological Properties
Globularity: 0.1904	Sterimol/B1: 2.60464	Sterimol/B2: 2.93006	Sterimol/B3: 4.67472
Sterimol/B4: 8.04557	Sterimol/L: 12.3266

Surface and Volume Properties
Accessible surface: 487.597	Positive charged surface: 350.226	Negative charged surface: 136.816	Volume: 249.625
Hydrophobic surface: 298.319	Hydrophilic surface: 189.278

Pharmacophoric Properties
Hydrogen bond donors: 2	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.