MMsINC Database Search


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MMsINC code: MMs01606627

Type: Tautomer
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C(=O)c1nc2n(c1)C=CC(=C2)C)CC(=O)NCc1ccccc1

InChI:

InChI=1/C18H17N3O3/c1-13-7-8-21-11-15(20-16(21)9-13)18(23)24-12-17(22)19-10-14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6647 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.42124	SlogP: 2.5103	Reactive groups: 0

Topological Properties
Globularity: 0.0217188	Sterimol/B1: 2.10477	Sterimol/B2: 3.61611	Sterimol/B3: 3.61874
Sterimol/B4: 6.41202	Sterimol/L: 21.0928

Surface and Volume Properties
Accessible surface: 613.753	Positive charged surface: 359.002	Negative charged surface: 254.751	Volume: 310.75
Hydrophobic surface: 476.022	Hydrophilic surface: 137.731

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

MMs01606626
ENAMINE-ZINC05270772