MMsINC Database Search


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MMsINC code: MMs02210698

Type: Neutral
Formula: C₁₉H₁₈N₆O

SMILES:

O(CCC)c1ccccc1\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C19H18N6O/c1-2-11-26-16-10-6-3-7-13(16)12-20-24-19-22-18-17(23-25-19)14-8-4-5-9-15(14)21-18/h3-10,12H,2,11H2,1H3,(H2,21,22,24,25)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.978 kcal/mol

Physical Properties
Molecular Weight: 346.394 g/mol	logS: -5.95357	SlogP: 3.7409	Reactive groups: 0

Topological Properties
Globularity: 0.00544083	Sterimol/B1: 1.969	Sterimol/B2: 2.37708	Sterimol/B3: 2.38154
Sterimol/B4: 8.92449	Sterimol/L: 18.6311

Surface and Volume Properties
Accessible surface: 614.124	Positive charged surface: 396.278	Negative charged surface: 212.833	Volume: 332.25
Hydrophobic surface: 466.162	Hydrophilic surface: 147.962

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.