MMsINC Database Search


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MMsINC code: MMs01586757

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O(C(C(=O)Nc1cc(ccc1)C#N)C)c1ccc(cc1)C#N

InChI:

InChI=1/C17H13N3O2/c1-12(22-16-7-5-13(10-18)6-8-16)17(21)20-15-4-2-3-14(9-15)11-19/h2-9,12H,1H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1552 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -4.46076	SlogP: 2.83597	Reactive groups: 0

Topological Properties
Globularity: 0.0321696	Sterimol/B1: 2.26328	Sterimol/B2: 2.50329	Sterimol/B3: 4.10428
Sterimol/B4: 7.56062	Sterimol/L: 18.1421

Surface and Volume Properties
Accessible surface: 551.612	Positive charged surface: 288.912	Negative charged surface: 262.7	Volume: 281.75
Hydrophobic surface: 328.447	Hydrophilic surface: 223.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.