MMsINC Database Search


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MMsINC code: MMs01554730

Type: Tautomer
Formula: C₁₇H₁₉N₄O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)c1cc(ccc1C)C)C

InChI:

InChI=1/C17H18N4O3/c1-10-5-6-11(2)12(7-10)13(22)8-21-9-18-15-14(21)16(23)20(4)17(24)19(15)3/h5-7,9H,8H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1881 kcal/mol

Physical Properties
Molecular Weight: 327.364 g/mol	logS: -3.71103	SlogP: 1.71014	Reactive groups: 0

Topological Properties
Globularity: 0.145871	Sterimol/B1: 2.31404	Sterimol/B2: 4.12995	Sterimol/B3: 5.70551
Sterimol/B4: 6.56399	Sterimol/L: 15.3979

Surface and Volume Properties
Accessible surface: 569.516	Positive charged surface: 418.058	Negative charged surface: 151.458	Volume: 313.25
Hydrophobic surface: 424.445	Hydrophilic surface: 145.071

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:

MMs01554729
ENAMINE-ZINC04829762