MMsINC Database Search


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MMsINC code: MMs03109446

Type: Neutral
Formula: C₁₇H₁₇N₅

SMILES:

n1cncc(-c2ccccc2C)c1NCc1ncc(nc1)C

InChI:

InChI=1/C17H17N5/c1-12-5-3-4-6-15(12)16-10-18-11-22-17(16)21-9-14-8-19-13(2)7-20-14/h3-8,10-11H,9H2,1-2H3,(H,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7069 kcal/mol

Physical Properties
Molecular Weight: 291.358 g/mol	logS: -3.01369	SlogP: 3.42894	Reactive groups: 0

Topological Properties
Globularity: 0.145886	Sterimol/B1: 2.3579	Sterimol/B2: 5.37825	Sterimol/B3: 5.82987
Sterimol/B4: 6.57764	Sterimol/L: 14.364

Surface and Volume Properties
Accessible surface: 545.571	Positive charged surface: 386.878	Negative charged surface: 156.779	Volume: 291.25
Hydrophobic surface: 455.985	Hydrophilic surface: 89.586

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.