MMsINC Database Search


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MMsINC code: MMs00852515

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O=C(C)c1ccc(NC(=O)c2nc3c(nc2)cccc3)cc1

InChI:

InChI=1/C17H13N3O2/c1-11(21)12-6-8-13(9-7-12)19-17(22)16-10-18-14-4-2-3-5-15(14)20-16/h2-10H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.982 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -3.11926	SlogP: 3.0847	Reactive groups: 0

Topological Properties
Globularity: 0.0119957	Sterimol/B1: 2.54061	Sterimol/B2: 2.92912	Sterimol/B3: 3.30296
Sterimol/B4: 5.21445	Sterimol/L: 18.4745

Surface and Volume Properties
Accessible surface: 526.703	Positive charged surface: 305.66	Negative charged surface: 221.043	Volume: 274
Hydrophobic surface: 401.665	Hydrophilic surface: 125.038

Pharmacophoric Properties
Hydrogen bond donors: 1	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.