MMsINC Database Search


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MMsINC code: MMs00731350

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

o1nc(nc1CNC(=O)Cc1ccc(OC)cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5327 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -5.20961	SlogP: 2.87047	Reactive groups: 0

Topological Properties
Globularity: 0.0204018	Sterimol/B1: 3.00837	Sterimol/B2: 3.69423	Sterimol/B3: 3.73633
Sterimol/B4: 4.51217	Sterimol/L: 21.4352

Surface and Volume Properties
Accessible surface: 612.633	Positive charged surface: 378.483	Negative charged surface: 234.15	Volume: 307.5
Hydrophobic surface: 500.116	Hydrophilic surface: 112.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.