MMsINC Database Search


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MMsINC code: MMs01981302

Type: Neutral
Formula: C₁₉H₁₅N₇O₂

SMILES:

O(C)c1cc(ccc1OC)CCn1c2nc(C#N)c(nc2c(C#N)c1N)C#N

InChI:

InChI=1/C19H15N7O2/c1-27-15-4-3-11(7-16(15)28-2)5-6-26-18(23)12(8-20)17-19(26)25-14(10-22)13(9-21)24-17/h3-4,7H,5-6,23H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.99 kcal/mol

Physical Properties
Molecular Weight: 373.376 g/mol	logS: -4.05183	SlogP: 2.15482	Reactive groups: 0

Topological Properties
Globularity: 0.0192036	Sterimol/B1: 2.40887	Sterimol/B2: 3.07398	Sterimol/B3: 5.03797
Sterimol/B4: 7.40956	Sterimol/L: 18.2928

Surface and Volume Properties
Accessible surface: 651.834	Positive charged surface: 413.916	Negative charged surface: 237.918	Volume: 344
Hydrophobic surface: 326.754	Hydrophilic surface: 325.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.