MMsINC Database Search


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MMsINC code: MMs01021917

Type: Neutral
Formula: C₁₉H₁₉N₅O

SMILES:

O(C)c1ccc(cc1)CNc1nc2n(c3c(c2nn1)cccc3)CC

InChI:

InChI=1/C19H19N5O/c1-3-24-16-7-5-4-6-15(16)17-18(24)21-19(23-22-17)20-12-13-8-10-14(25-2)11-9-13/h4-11H,3,12H2,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0479 kcal/mol

Physical Properties
Molecular Weight: 333.395 g/mol	logS: -5.58814	SlogP: 4.1529	Reactive groups: 0

Topological Properties
Globularity: 0.0385058	Sterimol/B1: 2.56229	Sterimol/B2: 3.21367	Sterimol/B3: 3.97707
Sterimol/B4: 7.7863	Sterimol/L: 19.9522

Surface and Volume Properties
Accessible surface: 610.906	Positive charged surface: 399.304	Negative charged surface: 206.633	Volume: 324.875
Hydrophobic surface: 495.927	Hydrophilic surface: 114.979

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.