MMsINC Database Search


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MMsINC code: MMs01541437

Type: Tautomer
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C(=O)c1nc2n(c1)C=CC=C2)C(C(=O)N(C)c1ccccc1)C

InChI:

InChI=1/C18H17N3O3/c1-13(17(22)20(2)14-8-4-3-5-9-14)24-18(23)15-12-21-11-7-6-10-16(21)19-15/h3-13H,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.12 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.36802	SlogP: 2.5889	Reactive groups: 0

Topological Properties
Globularity: 0.0424257	Sterimol/B1: 2.22923	Sterimol/B2: 2.41199	Sterimol/B3: 4.56232
Sterimol/B4: 6.80564	Sterimol/L: 18.2594

Surface and Volume Properties
Accessible surface: 590.32	Positive charged surface: 333.154	Negative charged surface: 257.166	Volume: 306.25
Hydrophobic surface: 473.552	Hydrophilic surface: 116.768

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

MMs01541436
ENAMINE-ZINC04485217