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MMsINC code: MMs01604548

Type: Tautomer
Formula: C₁₆H₁₉N₄O₃+

SMILES:

O(CCn1c2c([nH+]c1)N(C)C(=O)N(C)C2=O)c1cc(ccc1)C

InChI:

InChI=1/C16H18N4O3/c1-11-5-4-6-12(9-11)23-8-7-20-10-17-14-13(20)15(21)19(3)16(22)18(14)2/h4-6,9-10H,7-8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3376 kcal/mol

Physical Properties
Molecular Weight: 315.353 g/mol	logS: -2.98258	SlogP: 1.59782	Reactive groups: 0

Topological Properties
Globularity: 0.068756	Sterimol/B1: 2.83163	Sterimol/B2: 4.93696	Sterimol/B3: 5.15939
Sterimol/B4: 5.29662	Sterimol/L: 17.2283

Surface and Volume Properties
Accessible surface: 571.958	Positive charged surface: 435.938	Negative charged surface: 136.02	Volume: 302.5
Hydrophobic surface: 435.506	Hydrophilic surface: 136.452

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01604547
ENAMINE-ZINC05263216