MMsINC Database Search


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MMsINC code: MMs01649720

Type: Neutral
Formula: C₁₇H₁₃N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)C(C#N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H13N3O2/c1-22-12-8-6-11(7-9-12)16(21)13(10-18)17-19-14-4-2-3-5-15(14)20-17/h2-9,13H,1H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1722 kcal/mol

Physical Properties
Molecular Weight: 291.31 g/mol	logS: -4.07299	SlogP: 3.06158	Reactive groups: 0

Topological Properties
Globularity: 0.0673918	Sterimol/B1: 3.5	Sterimol/B2: 4.10524	Sterimol/B3: 4.50051
Sterimol/B4: 5.39713	Sterimol/L: 17.7266

Surface and Volume Properties
Accessible surface: 539.079	Positive charged surface: 298.593	Negative charged surface: 240.486	Volume: 276.875
Hydrophobic surface: 398.987	Hydrophilic surface: 140.092

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.