MMsINC Database Search


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MMsINC code: MMs00594146

Type: Neutral
Formula: C₂₁H₁₃N₅

SMILES:

n1c2c(nc3c1cccc3)n(c(N)c2C#N)-c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.249 kcal/mol

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

Topological Properties
Globularity: 0.0691983	Sterimol/B1: 3.57889	Sterimol/B2: 3.81635	Sterimol/B3: 4.18986
Sterimol/B4: 8.54325	Sterimol/L: 16.3543

Surface and Volume Properties
Accessible surface: 587.738	Positive charged surface: 308.967	Negative charged surface: 268.514	Volume: 318.375
Hydrophobic surface: 425.459	Hydrophilic surface: 162.279

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.