MMsINC Database Search


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MMsINC code: MMs01406024

Type: Neutral
Formula: C₁₉H₂₀N₆O₃

SMILES:

O(CC)c1ncccc1C(OCc1nc(nc(n1)N)Nc1ccccc1C)=O

InChI:

InChI=1/C19H20N6O3/c1-3-27-16-13(8-6-10-21-16)17(26)28-11-15-23-18(20)25-19(24-15)22-14-9-5-4-7-12(14)2/h4-10H,3,11H2,1-2H3,(H3,20,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6406 kcal/mol

Physical Properties
Molecular Weight: 380.408 g/mol	logS: -4.56751	SlogP: 2.92292	Reactive groups: 0

Topological Properties
Globularity: 0.0858746	Sterimol/B1: 2.89617	Sterimol/B2: 3.65803	Sterimol/B3: 5.70352
Sterimol/B4: 6.37854	Sterimol/L: 20.0374

Surface and Volume Properties
Accessible surface: 685.778	Positive charged surface: 480.164	Negative charged surface: 205.614	Volume: 353.5
Hydrophobic surface: 473.951	Hydrophilic surface: 211.827

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.