MMsINC Database Search


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MMsINC code: MMs01567824

Type: Tautomer
Formula: C₁₇H₂₀N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)Nc1cc(ccc1)CC)C

InChI:

InChI=1/C17H19N5O3/c1-4-11-6-5-7-12(8-11)19-13(23)9-22-10-18-15-14(22)16(24)21(3)17(25)20(15)2/h5-8,10H,4,9H2,1-3H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0917 kcal/mol

Physical Properties
Molecular Weight: 342.379 g/mol	logS: -3.64951	SlogP: 1.41147	Reactive groups: 0

Topological Properties
Globularity: 0.0999789	Sterimol/B1: 2.69939	Sterimol/B2: 3.14897	Sterimol/B3: 4.64024
Sterimol/B4: 7.85099	Sterimol/L: 14.8102

Surface and Volume Properties
Accessible surface: 575.7	Positive charged surface: 428.565	Negative charged surface: 147.135	Volume: 322.875
Hydrophobic surface: 401.849	Hydrophilic surface: 173.851

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:

MMs01567823
ENAMINE-ZINC04938848