MMsINC Database Search


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MMsINC code: MMs02384133

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=C(Nc1cc2nc3cc(NC(=O)C)ccc3cc2cc1)C

InChI:

InChI=1/C17H15N3O2/c1-10(21)18-14-5-3-12-7-13-4-6-15(19-11(2)22)9-17(13)20-16(12)8-14/h3-9H,1-2H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8609 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.239	SlogP: 3.3048	Reactive groups: 0

Topological Properties
Globularity: 0.011648	Sterimol/B1: 2.59302	Sterimol/B2: 2.60576	Sterimol/B3: 2.7227
Sterimol/B4: 5.74815	Sterimol/L: 18.6042

Surface and Volume Properties
Accessible surface: 536.643	Positive charged surface: 317.751	Negative charged surface: 208.542	Volume: 278
Hydrophobic surface: 404.258	Hydrophilic surface: 132.385

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.