MMsINC Database Search


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MMsINC code: MMs03107847

Type: Neutral
Formula: C₁₇H₁₃N₅

SMILES:

n1cncc(-c2ccccc2C#N)c1NCc1cccnc1

InChI:

InChI=1/C17H13N5/c18-8-14-5-1-2-6-15(14)16-11-20-12-22-17(16)21-10-13-4-3-7-19-9-13/h1-7,9,11-12H,10H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2568 kcal/mol

Physical Properties
Molecular Weight: 287.326 g/mol	logS: -3.68253	SlogP: 3.28878	Reactive groups: 0

Topological Properties
Globularity: 0.183698	Sterimol/B1: 2.56375	Sterimol/B2: 3.65405	Sterimol/B3: 5.02246
Sterimol/B4: 9.50237	Sterimol/L: 12.8151

Surface and Volume Properties
Accessible surface: 525.146	Positive charged surface: 344.824	Negative charged surface: 178.662	Volume: 279.875
Hydrophobic surface: 391.223	Hydrophilic surface: 133.923

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.