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MMsINC code: MMs01604542

Type: Tautomer
Formula: C₁₇H₂₀N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH+]cn(c12)C(C(=O)NCc1ccccc1)C)C

InChI:

InChI=1/C17H19N5O3/c1-11(15(23)18-9-12-7-5-4-6-8-12)22-10-19-14-13(22)16(24)21(3)17(25)20(14)2/h4-8,10-11H,9H2,1-3H3,(H,18,23)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1328 kcal/mol

Physical Properties
Molecular Weight: 342.379 g/mol	logS: -2.93162	SlogP: 1.1833	Reactive groups: 0

Topological Properties
Globularity: 0.0582479	Sterimol/B1: 2.0261	Sterimol/B2: 4.04373	Sterimol/B3: 5.70876
Sterimol/B4: 5.75541	Sterimol/L: 17.7051

Surface and Volume Properties
Accessible surface: 597.409	Positive charged surface: 431.001	Negative charged surface: 166.409	Volume: 324.75
Hydrophobic surface: 422.905	Hydrophilic surface: 174.504

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

MMs01604541
ENAMINE-ZINC05263213