MMsINC Database Search


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MMsINC code: MMs01349677

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

o1c2c(ncnc2NCCc2ccc(OC)cc2)c2c1cccc2

InChI:

InChI=1/C19H17N3O2/c1-23-14-8-6-13(7-9-14)10-11-20-19-18-17(21-12-22-19)15-4-2-3-5-16(15)24-18/h2-9,12H,10-11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2604 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.53602	SlogP: 4.03917	Reactive groups: 0

Topological Properties
Globularity: 0.0320785	Sterimol/B1: 2.64314	Sterimol/B2: 4.74024	Sterimol/B3: 4.7461
Sterimol/B4: 4.83019	Sterimol/L: 20.361

Surface and Volume Properties
Accessible surface: 601.864	Positive charged surface: 408.978	Negative charged surface: 186.076	Volume: 309.25
Hydrophobic surface: 491.304	Hydrophilic surface: 110.56

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

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Ions/Tautomers related molecules: no related molecules available.