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MMsINC code: MMs00441788

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(CC(=O)N\N=C/c1[nH]ccc1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C19H17N3O2/c23-19(22-21-13-16-9-6-12-20-16)14-24-18-11-5-4-10-17(18)15-7-2-1-3-8-15/h1-13,20H,14H2,(H,22,23)/b21-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.881 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.63749	SlogP: 3.2108	Reactive groups: 0

Topological Properties
Globularity: 0.0322921	Sterimol/B1: 2.4818	Sterimol/B2: 3.14993	Sterimol/B3: 3.4328
Sterimol/B4: 8.96124	Sterimol/L: 16.67

Surface and Volume Properties
Accessible surface: 596.24	Positive charged surface: 331.488	Negative charged surface: 260.199	Volume: 312
Hydrophobic surface: 471.837	Hydrophilic surface: 124.403

Pharmacophoric Properties
Hydrogen bond donors: 2	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.