MMsINC Database Search


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MMsINC code: MMs01742971

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O=C(Nc1ccccc1)c1c2nc3c(nc2n(CC=C)c1N)cccc3

InChI:

InChI=1/C20H17N5O/c1-2-12-25-18(21)16(20(26)22-13-8-4-3-5-9-13)17-19(25)24-15-11-7-6-10-14(15)23-17/h2-11H,1,12,21H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.164 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -5.04477	SlogP: 3.8714	Reactive groups: 0

Topological Properties
Globularity: 0.0604068	Sterimol/B1: 2.097	Sterimol/B2: 2.46257	Sterimol/B3: 4.57537
Sterimol/B4: 10.3922	Sterimol/L: 16.258

Surface and Volume Properties
Accessible surface: 615.259	Positive charged surface: 354.805	Negative charged surface: 260.454	Volume: 332
Hydrophobic surface: 440.603	Hydrophilic surface: 174.656

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.