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MMsINC code: MMs01558601

Type: Neutral
Formula: C₁₈H₁₉N₄O₃+

SMILES:

O(C)c1cc(O)c(cc1)/C(=N/NC(=O)c1[nH+]c2n(C=CC=C2)c1C)/C

InChI:

InChI=1/C18H18N4O3/c1-11(14-8-7-13(25-3)10-15(14)23)20-21-18(24)17-12(2)22-9-5-4-6-16(22)19-17/h4-10,23H,1-3H3,(H,21,24)/p+1/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6226 kcal/mol

Physical Properties
Molecular Weight: 339.375 g/mol	logS: -3.2055	SlogP: 1.97632	Reactive groups: 0

Topological Properties
Globularity: 0.0145771	Sterimol/B1: 2.06096	Sterimol/B2: 2.35063	Sterimol/B3: 3.40963
Sterimol/B4: 7.03335	Sterimol/L: 20.2981

Surface and Volume Properties
Accessible surface: 597.415	Positive charged surface: 400.978	Negative charged surface: 196.437	Volume: 322.75
Hydrophobic surface: 465.544	Hydrophilic surface: 131.871

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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:

Ions/Tautomers related molecules

MMs01558602
ENAMINE-ZINC04863956