MMsINC Database Search


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MMsINC code: MMs01606621

Type: Tautomer
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C(=O)c1nc2n(c1)C=CC(=C2)C)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C18H17N3O3/c1-12-7-8-21-10-15(19-16(21)9-12)18(23)24-11-17(22)20-14-6-4-3-5-13(14)2/h3-10H,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.176 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.63767	SlogP: 2.87462	Reactive groups: 0

Topological Properties
Globularity: 0.0111645	Sterimol/B1: 2.61019	Sterimol/B2: 2.81115	Sterimol/B3: 3.11308
Sterimol/B4: 6.91328	Sterimol/L: 19.1074

Surface and Volume Properties
Accessible surface: 610.093	Positive charged surface: 351.629	Negative charged surface: 258.464	Volume: 307.125
Hydrophobic surface: 492.242	Hydrophilic surface: 117.851

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:

MMs01606620
ENAMINE-ZINC05270755