MMsINC Database Search


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MMsINC code: MMs01744617

Type: Tautomer
Formula: C₁₄H₁₄N₄

SMILES:

n1c2c(n(C(C)C)c1-c1cccnc1)ccnc2

InChI:

InChI=1/C14H14N4/c1-10(2)18-13-5-7-16-9-12(13)17-14(18)11-4-3-6-15-8-11/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8755 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -2.52239	SlogP: 3.1697	Reactive groups: 0

Topological Properties
Globularity: 0.064436	Sterimol/B1: 2.55581	Sterimol/B2: 2.83886	Sterimol/B3: 3.6093
Sterimol/B4: 7.62179	Sterimol/L: 13.701

Surface and Volume Properties
Accessible surface: 435.642	Positive charged surface: 311.061	Negative charged surface: 124.581	Volume: 233.875
Hydrophobic surface: 350.91	Hydrophilic surface: 84.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01744616
IBS-ZINC00520394