MMsINC Database Search


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MMsINC code: MMs00177590

Type: Tautomer
Formula: C₁₈H₁₈N₄

SMILES:

[nH]1c2c(nc1C(Cc1[nH]c3c(n1)cccc3)(C)C)cccc2

InChI:

InChI=1/C18H18N4/c1-18(2,17-21-14-9-5-6-10-15(14)22-17)11-16-19-12-7-3-4-8-13(12)20-16/h3-10H,11H2,1-2H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.648 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -4.15586	SlogP: 3.95947	Reactive groups: 0

Topological Properties
Globularity: 0.0562711	Sterimol/B1: 2.18561	Sterimol/B2: 3.0998	Sterimol/B3: 4.70915
Sterimol/B4: 4.89679	Sterimol/L: 17.6874

Surface and Volume Properties
Accessible surface: 543.657	Positive charged surface: 332.118	Negative charged surface: 211.539	Volume: 289.5
Hydrophobic surface: 447.534	Hydrophilic surface: 96.123

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs00177589
ASINEX-ZINC00814391