MMsINC Database Search


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MMsINC code: MMs03449311

Type: Neutral
Formula: C₂₁H₁₅N₇

SMILES:

n1c(Nc2c(cc(cc2C)C#N)C)c(cnc1Nc1ccc(cc1)C#N)C#N

InChI:

InChI=1/C21H15N7/c1-13-7-16(10-23)8-14(2)19(13)27-20-17(11-24)12-25-21(28-20)26-18-5-3-15(9-22)4-6-18/h3-8,12H,1-2H3,(H2,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0418 kcal/mol

Physical Properties
Molecular Weight: 365.4 g/mol	logS: -5.81511	SlogP: 4.19569	Reactive groups: 0

Topological Properties
Globularity: 0.112712	Sterimol/B1: 2.51665	Sterimol/B2: 5.40209	Sterimol/B3: 6.45155
Sterimol/B4: 7.57865	Sterimol/L: 17.9164

Surface and Volume Properties
Accessible surface: 640.561	Positive charged surface: 353.546	Negative charged surface: 287.015	Volume: 350
Hydrophobic surface: 375.832	Hydrophilic surface: 264.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.