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MMsINC code: MMs01492028

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

Oc1ccc(cc1)C(NNC(=O)c1c2c([nH]c1)cccc2)=C

InChI:

InChI=1/C17H15N3O2/c1-11(12-6-8-13(21)9-7-12)19-20-17(22)15-10-18-16-5-3-2-4-14(15)16/h2-10,18-19,21H,1H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0498 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.48593	SlogP: 2.7788	Reactive groups: 1

Topological Properties
Globularity: 0.000874266	Sterimol/B1: 2.1171	Sterimol/B2: 2.15437	Sterimol/B3: 2.17549
Sterimol/B4: 6.6988	Sterimol/L: 18.2266

Surface and Volume Properties
Accessible surface: 540.788	Positive charged surface: 273.609	Negative charged surface: 261.18	Volume: 280.5
Hydrophobic surface: 356.118	Hydrophilic surface: 184.67

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.