MMsINC Database Search


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MMsINC code: MMs01940695

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

Oc1c2c(nc(O)c1CC(=O)Nc1nccc(c1)C)cccc2

InChI:

InChI=1/C17H15N3O3/c1-10-6-7-18-14(8-10)20-15(21)9-12-16(22)11-4-2-3-5-13(11)19-17(12)23/h2-8H,9H2,1H3,(H,18,20,21)(H2,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.522 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.11928	SlogP: 2.53059	Reactive groups: 0

Topological Properties
Globularity: 0.0821807	Sterimol/B1: 3.76239	Sterimol/B2: 4.04653	Sterimol/B3: 4.5274
Sterimol/B4: 4.56296	Sterimol/L: 17.3978

Surface and Volume Properties
Accessible surface: 546.566	Positive charged surface: 349.063	Negative charged surface: 192.092	Volume: 286.5
Hydrophobic surface: 387.793	Hydrophilic surface: 158.773

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.