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MMsINC code: MMs02629236

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O(CC(=O)N\N=C\c1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C17H15N3O2/c21-17(12-22-14-6-2-1-3-7-14)20-19-11-13-10-18-16-9-5-4-8-15(13)16/h1-11,18H,12H2,(H,20,21)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5439 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.90487	SlogP: 2.697	Reactive groups: 0

Topological Properties
Globularity: 0.00176646	Sterimol/B1: 2.37432	Sterimol/B2: 2.37577	Sterimol/B3: 4.70224
Sterimol/B4: 4.93428	Sterimol/L: 18.8729

Surface and Volume Properties
Accessible surface: 564.828	Positive charged surface: 320.472	Negative charged surface: 238.517	Volume: 284.875
Hydrophobic surface: 425.481	Hydrophilic surface: 139.347

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.