MMsINC Database Search


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MMsINC code: MMs00067936

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

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

InChI:

InChI=1/C16H14N4O2/c1-3-22-16-12(9-18)14(11(8-17)15(19)20-16)10-6-4-5-7-13(10)21-2/h4-7H,3H2,1-2H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.509 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -4.02635	SlogP: 2.48147	Reactive groups: 0

Topological Properties
Globularity: 0.188905	Sterimol/B1: 3.30285	Sterimol/B2: 4.68405	Sterimol/B3: 5.15211
Sterimol/B4: 7.15199	Sterimol/L: 14.7042

Surface and Volume Properties
Accessible surface: 541.116	Positive charged surface: 359.831	Negative charged surface: 181.034	Volume: 280.625
Hydrophobic surface: 316.101	Hydrophilic surface: 225.015

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.