MMsINC Database Search


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MMsINC code: MMs01442442

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C1NN=C(c2c1cccc2)CC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C19H17N3O2/c23-18(22-10-9-13-5-1-2-6-14(13)12-22)11-17-15-7-3-4-8-16(15)19(24)21-20-17/h1-8H,9-12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0306 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.09172	SlogP: 2.37547	Reactive groups: 0

Topological Properties
Globularity: 0.0393935	Sterimol/B1: 2.097	Sterimol/B2: 3.76849	Sterimol/B3: 4.59053
Sterimol/B4: 5.97962	Sterimol/L: 16.1827

Surface and Volume Properties
Accessible surface: 552.062	Positive charged surface: 338.004	Negative charged surface: 214.059	Volume: 303.625
Hydrophobic surface: 428.424	Hydrophilic surface: 123.638

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.