MMsINC Database Search


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MMsINC code: MMs00260554

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O(CCC)c1ccccc1-c1c(C#N)c(nc(OC)c1C#N)N

InChI:

InChI=1/C17H16N4O2/c1-3-8-23-14-7-5-4-6-11(14)15-12(9-18)16(20)21-17(22-2)13(15)10-19/h4-7H,3,8H2,1-2H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4603 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -4.22812	SlogP: 2.87157	Reactive groups: 0

Topological Properties
Globularity: 0.253888	Sterimol/B1: 2.56363	Sterimol/B2: 5.31288	Sterimol/B3: 5.43837
Sterimol/B4: 9.4088	Sterimol/L: 13.165

Surface and Volume Properties
Accessible surface: 572.358	Positive charged surface: 380.224	Negative charged surface: 191.883	Volume: 298.375
Hydrophobic surface: 344.957	Hydrophilic surface: 227.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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.