MMsINC Database Search


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MMsINC code: MMs03107816

Type: Neutral
Formula: C₂₁H₁₅N₅

SMILES:

n1c(nc2c(cccc2)c1NCc1cccnc1)-c1cc(ccc1)C#N

InChI:

InChI=1/C21H15N5/c22-12-15-5-3-7-17(11-15)20-25-19-9-2-1-8-18(19)21(26-20)24-14-16-6-4-10-23-13-16/h1-11,13H,14H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3383 kcal/mol

Physical Properties
Molecular Weight: 337.386 g/mol	logS: -5.78849	SlogP: 4.44198	Reactive groups: 0

Topological Properties
Globularity: 0.0346993	Sterimol/B1: 2.86986	Sterimol/B2: 3.49706	Sterimol/B3: 3.74045
Sterimol/B4: 10.1228	Sterimol/L: 18.4665

Surface and Volume Properties
Accessible surface: 611.648	Positive charged surface: 351.591	Negative charged surface: 248.986	Volume: 330.25
Hydrophobic surface: 474.977	Hydrophilic surface: 136.671

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.