MMsINC Database Search


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MMsINC code: MMs02732864

Type: Neutral
Formula: C₁₉H₂₀N₆O₃

SMILES:

O(C(=O)CNc1nc(N)c2ncc(nc2n1)C(=O)CCc1ccccc1)CC

InChI:

InChI=1/C19H20N6O3/c1-2-28-15(27)11-22-19-24-17(20)16-18(25-19)23-13(10-21-16)14(26)9-8-12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3,(H3,20,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4716 kcal/mol

Physical Properties
Molecular Weight: 380.408 g/mol	logS: -4.15884	SlogP: 1.79247	Reactive groups: 1

Topological Properties
Globularity: 0.0230903	Sterimol/B1: 3.61693	Sterimol/B2: 3.61844	Sterimol/B3: 3.69241
Sterimol/B4: 8.81622	Sterimol/L: 19.901

Surface and Volume Properties
Accessible surface: 688.993	Positive charged surface: 477.303	Negative charged surface: 211.69	Volume: 353.75
Hydrophobic surface: 422.319	Hydrophilic surface: 266.674

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.