MMsINC Database Search


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MMsINC code: MMs01380303

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C#N)c1ccccc1NC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.995 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.99207	SlogP: 2.53418	Reactive groups: 0

Topological Properties
Globularity: 0.0203517	Sterimol/B1: 2.02404	Sterimol/B2: 2.40187	Sterimol/B3: 3.24313
Sterimol/B4: 8.99307	Sterimol/L: 17.6761

Surface and Volume Properties
Accessible surface: 578.272	Positive charged surface: 332.199	Negative charged surface: 246.073	Volume: 292.375
Hydrophobic surface: 403.572	Hydrophilic surface: 174.7

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.