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MMsINC code: MMs01949117

Type: Tautomer
Formula: C₁₈H₁₈N₄O

SMILES:

o1cccc1CN1C(=N)C(C(C)=C1C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H18N4O/c1-11-12(2)22(10-13-6-5-9-23-13)17(19)16(11)18-20-14-7-3-4-8-15(14)21-18/h3-9,16,19H,10H2,1-2H3,(H,20,21)/b19-17+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1845 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.07732	SlogP: 4.29287	Reactive groups: 0

Topological Properties
Globularity: 0.167799	Sterimol/B1: 2.10946	Sterimol/B2: 2.98042	Sterimol/B3: 5.55466
Sterimol/B4: 9.19903	Sterimol/L: 13.5747

Surface and Volume Properties
Accessible surface: 540.287	Positive charged surface: 316.163	Negative charged surface: 224.124	Volume: 300.25
Hydrophobic surface: 458.331	Hydrophilic surface: 81.956

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01949114
IBS-ZINC05452361