MMsINC Database Search


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MMsINC code: MMs02819912

Type: Neutral
Formula: C₁₄H₁₈N₄

SMILES:

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

InChI:

InChI=1/C14H18N4/c1-2-3-9-11-12(10-7-5-4-6-8-10)17-14(16)18-13(11)15/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)=15.9307 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -4.74381	SlogP: 2.65057	Reactive groups: 0

Topological Properties
Globularity: 0.187196	Sterimol/B1: 2.09699	Sterimol/B2: 3.04687	Sterimol/B3: 4.9438
Sterimol/B4: 7.9277	Sterimol/L: 12.8009

Surface and Volume Properties
Accessible surface: 487.113	Positive charged surface: 334.823	Negative charged surface: 150.293	Volume: 249.5
Hydrophobic surface: 293.904	Hydrophilic surface: 193.209

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.