MMsINC Database Search


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MMsINC code: MMs03107786

Type: Neutral
Formula: C₂₁H₁₅N₅

SMILES:

n1cnc2c(cc(cc2)-c2ccccc2C#N)c1NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8052 kcal/mol

Physical Properties
Molecular Weight: 337.386 g/mol	logS: -5.52921	SlogP: 4.44198	Reactive groups: 0

Topological Properties
Globularity: 0.0765439	Sterimol/B1: 2.44807	Sterimol/B2: 3.19608	Sterimol/B3: 4.29443
Sterimol/B4: 10.0014	Sterimol/L: 14.2938

Surface and Volume Properties
Accessible surface: 603.493	Positive charged surface: 372.616	Negative charged surface: 220.973	Volume: 327.75
Hydrophobic surface: 443.578	Hydrophilic surface: 159.915

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.