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MMsINC code: MMs01672650

Type: Tautomer
Formula: C₁₈H₁₈N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)c1c2c([nH]c1C)cccc2)C

InChI:

InChI=1/C18H17N5O3/c1-10-14(11-6-4-5-7-12(11)20-10)13(24)8-23-9-19-16-15(23)17(25)22(3)18(26)21(16)2/h4-7,9,20H,8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0388 kcal/mol

Physical Properties
Molecular Weight: 352.374 g/mol	logS: -3.36648	SlogP: 1.88302	Reactive groups: 0

Topological Properties
Globularity: 0.0379128	Sterimol/B1: 2.0577	Sterimol/B2: 2.46891	Sterimol/B3: 4.28067
Sterimol/B4: 8.46056	Sterimol/L: 15.8181

Surface and Volume Properties
Accessible surface: 580.143	Positive charged surface: 414.495	Negative charged surface: 161.082	Volume: 326.375
Hydrophobic surface: 409.695	Hydrophilic surface: 170.448

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

MMs01672649
ENAMINE-ZINC06552841