MMsINC Database Search


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MMsINC code: MMs01850367

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O=C(NCCC)c1c2nc3c(nc2n(c1N)-c1ccccc1)cccc3

InChI:

InChI=1/C20H19N5O/c1-2-12-22-20(26)16-17-19(24-15-11-7-6-10-14(15)23-17)25(18(16)21)13-8-4-3-5-9-13/h3-11H,2,12,21H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.591 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.07752	SlogP: 3.2957	Reactive groups: 0

Topological Properties
Globularity: 0.0605664	Sterimol/B1: 3.10567	Sterimol/B2: 4.44405	Sterimol/B3: 5.35336
Sterimol/B4: 8.26614	Sterimol/L: 15.835

Surface and Volume Properties
Accessible surface: 632.584	Positive charged surface: 388.667	Negative charged surface: 243.918	Volume: 333.375
Hydrophobic surface: 485.036	Hydrophilic surface: 147.548

Pharmacophoric Properties
Hydrogen bond donors: 2	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.