MMsINC Database Search


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MMsINC code: MMs02652017

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

OC1(N(N=C(C1)CC)C(=O)c1ccccc1O)c1ccncc1

InChI:

InChI=1/C17H17N3O3/c1-2-13-11-17(23,12-7-9-18-10-8-12)20(19-13)16(22)14-5-3-4-6-15(14)21/h3-10,21,23H,2,11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.574 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -2.20418	SlogP: 2.5559	Reactive groups: 0

Topological Properties
Globularity: 0.157368	Sterimol/B1: 2.53072	Sterimol/B2: 4.30332	Sterimol/B3: 4.43133
Sterimol/B4: 9.10643	Sterimol/L: 14.1561

Surface and Volume Properties
Accessible surface: 529.538	Positive charged surface: 360.585	Negative charged surface: 168.953	Volume: 291
Hydrophobic surface: 400.007	Hydrophilic surface: 129.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.