MMsINC Database Search


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MMsINC code: MMs00611477

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

Oc1ccc(NC(=O)CC2=NN(C)C(=O)c3c2cccc3)cc1

InChI:

InChI=1/C17H15N3O3/c1-20-17(23)14-5-3-2-4-13(14)15(19-20)10-16(22)18-11-6-8-12(21)9-7-11/h2-9,21H,10H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.484 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.60186	SlogP: 2.2107	Reactive groups: 0

Topological Properties
Globularity: 0.015793	Sterimol/B1: 2.07225	Sterimol/B2: 2.49338	Sterimol/B3: 2.94725
Sterimol/B4: 8.19189	Sterimol/L: 17.0698

Surface and Volume Properties
Accessible surface: 543.168	Positive charged surface: 356.551	Negative charged surface: 186.618	Volume: 286.75
Hydrophobic surface: 407.436	Hydrophilic surface: 135.732

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.