MMsINC Database Search


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MMsINC code: MMs03826668

Type: Neutral
Formula: C₁₉H₁₄N₆

SMILES:

[nH]1c2cc(ccc2nc1CC#N)Cc1cc2[nH]c(nc2cc1)CC#N

InChI:

InChI=1/C19H14N6/c20-7-5-18-22-14-3-1-12(10-16(14)24-18)9-13-2-4-15-17(11-13)25-19(23-15)6-8-21/h1-4,10-11H,5-6,9H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.911 kcal/mol

Physical Properties
Molecular Weight: 326.363 g/mol	logS: -4.8291	SlogP: 3.16208	Reactive groups: 0

Topological Properties
Globularity: 0.110122	Sterimol/B1: 2.8799	Sterimol/B2: 3.38232	Sterimol/B3: 6.27557
Sterimol/B4: 7.23978	Sterimol/L: 17.0891

Surface and Volume Properties
Accessible surface: 598.101	Positive charged surface: 367.241	Negative charged surface: 230.86	Volume: 312.25
Hydrophobic surface: 328.053	Hydrophilic surface: 270.048

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.