MMsINC Database Search


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MMsINC code: MMs01073693

Type: Neutral
Formula: C₂₁H₁₃N₅

SMILES:

n1c2c(nc3c1cccc3)n(c(N)c2C#N)-c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H13N5/c22-12-15-19-21(25-17-10-4-3-9-16(17)24-19)26(20(15)23)18-11-5-7-13-6-1-2-8-14(13)18/h1-11H,23H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.312 kcal/mol

Physical Properties
Molecular Weight: 335.37 g/mol	logS: -6.63122	SlogP: 4.18078	Reactive groups: 0

Topological Properties
Globularity: 0.189953	Sterimol/B1: 2.91293	Sterimol/B2: 3.42711	Sterimol/B3: 7.12633
Sterimol/B4: 8.61493	Sterimol/L: 14.5524

Surface and Volume Properties
Accessible surface: 575.955	Positive charged surface: 306.083	Negative charged surface: 262.701	Volume: 318.125
Hydrophobic surface: 416.542	Hydrophilic surface: 159.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.