MMsINC Database Search


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MMsINC code: MMs01594591

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O=C(Cn1nc(nn1)-c1ccccc1C)c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C20H19N5O/c1-3-14-8-6-10-16-17(11-21-19(14)16)18(26)12-25-23-20(22-24-25)15-9-5-4-7-13(15)2/h4-11,21H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5485 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.45389	SlogP: 3.84149	Reactive groups: 0

Topological Properties
Globularity: 0.0660577	Sterimol/B1: 3.05539	Sterimol/B2: 4.3227	Sterimol/B3: 4.40694
Sterimol/B4: 5.46204	Sterimol/L: 18.9954

Surface and Volume Properties
Accessible surface: 618.614	Positive charged surface: 348.265	Negative charged surface: 265.213	Volume: 334
Hydrophobic surface: 480.252	Hydrophilic surface: 138.362

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.