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MMsINC code: MMs02487921

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

Oc1ccccc1\C=N/NC(=O)C(N)Cc1ccc(O)cc1

InChI:

InChI=1/C16H17N3O3/c17-14(9-11-5-7-13(20)8-6-11)16(22)19-18-10-12-3-1-2-4-15(12)21/h1-8,10,14,20-21H,9,17H2,(H,19,22)/b18-10-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.687 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.56708	SlogP: 1.11787	Reactive groups: 0

Topological Properties
Globularity: 0.0324764	Sterimol/B1: 2.43229	Sterimol/B2: 3.27197	Sterimol/B3: 3.56122
Sterimol/B4: 7.13593	Sterimol/L: 15.7428

Surface and Volume Properties
Accessible surface: 534.64	Positive charged surface: 321.973	Negative charged surface: 212.667	Volume: 283.625
Hydrophobic surface: 315.49	Hydrophilic surface: 219.15

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02487922
NCID-ZINC05707081