MMsINC Database Search


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MMsINC code: MMs01941548

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1cnc2n(Cc3ccccc3)c(C)c(c2c1Nc1cccnc1)C

InChI:

InChI=1/C20H19N5/c1-14-15(2)25(12-16-7-4-3-5-8-16)20-18(14)19(22-13-23-20)24-17-9-6-10-21-11-17/h3-11,13H,12H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8856 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -4.62391	SlogP: 4.50144	Reactive groups: 0

Topological Properties
Globularity: 0.0779311	Sterimol/B1: 2.30792	Sterimol/B2: 3.23498	Sterimol/B3: 4.46705
Sterimol/B4: 8.17291	Sterimol/L: 16.3779

Surface and Volume Properties
Accessible surface: 577.002	Positive charged surface: 391.404	Negative charged surface: 180.228	Volume: 329
Hydrophobic surface: 499.61	Hydrophilic surface: 77.392

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.