MMsINC Database Search


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MMsINC code: MMs02666936

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

Oc1c2c(ccc1C(=O)N\N=C\c1cccnc1)cccc2

InChI:

InChI=1/C17H13N3O2/c21-16-14-6-2-1-5-13(14)7-8-15(16)17(22)20-19-11-12-4-3-9-18-10-12/h1-11,21H,(H,20,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.244 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -3.79594	SlogP: 2.7043	Reactive groups: 0

Topological Properties
Globularity: 0.000865032	Sterimol/B1: 2.14623	Sterimol/B2: 2.15082	Sterimol/B3: 3.84329
Sterimol/B4: 4.58686	Sterimol/L: 18.6074

Surface and Volume Properties
Accessible surface: 536.805	Positive charged surface: 323.621	Negative charged surface: 202.113	Volume: 273.625
Hydrophobic surface: 417.175	Hydrophilic surface: 119.63

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