MMsINC Database Search


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MMsINC code: MMs01670948

Type: Neutral
Formula: C₂₁H₁₄N₆O

SMILES:

O(c1cc(Nc2nc(N)c(C#N)c(CC#N)c2C#N)ccc1)c1ccccc1

InChI:

InChI=1/C21H14N6O/c22-10-9-17-18(12-23)20(25)27-21(19(17)13-24)26-14-5-4-8-16(11-14)28-15-6-2-1-3-7-15/h1-8,11H,9H2,(H3,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.203 kcal/mol

Physical Properties
Molecular Weight: 366.384 g/mol	logS: -4.98743	SlogP: 4.00912	Reactive groups: 0

Topological Properties
Globularity: 0.0759791	Sterimol/B1: 3.22434	Sterimol/B2: 3.67422	Sterimol/B3: 4.90291
Sterimol/B4: 8.20809	Sterimol/L: 14.9957

Surface and Volume Properties
Accessible surface: 614.506	Positive charged surface: 322.875	Negative charged surface: 291.631	Volume: 346.625
Hydrophobic surface: 355.527	Hydrophilic surface: 258.979

Pharmacophoric Properties
Hydrogen bond donors: 2	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.