MMsINC Database Search


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MMsINC code: MMs01949907

Type: Tautomer
Formula: C₁₉H₁₈N₆

SMILES:

[nH]1c2c(nc1N\N=C\c1c(n(nc1C)-c1ccccc1)C)cccc2

InChI:

InChI=1/C19H18N6/c1-13-16(14(2)25(24-13)15-8-4-3-5-9-15)12-20-23-19-21-17-10-6-7-11-18(17)22-19/h3-12H,1-2H3,(H2,21,22,23)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9069 kcal/mol

Physical Properties
Molecular Weight: 330.395 g/mol	logS: -4.80904	SlogP: 3.81144	Reactive groups: 0

Topological Properties
Globularity: 0.0113515	Sterimol/B1: 2.35133	Sterimol/B2: 2.6069	Sterimol/B3: 2.97289
Sterimol/B4: 6.17216	Sterimol/L: 20.5138

Surface and Volume Properties
Accessible surface: 615.271	Positive charged surface: 369.43	Negative charged surface: 245.841	Volume: 323.125
Hydrophobic surface: 498.48	Hydrophilic surface: 116.791

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01949906
IBS-ZINC05455813