MMsINC Database Search


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MMsINC code: MMs02076156

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O(CC)c1ccc(cc1)CC1=NN=C(NC1=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C19H20N4O3/c1-3-26-16-8-4-13(5-9-16)12-17-18(24)21-19(23-22-17)20-14-6-10-15(25-2)11-7-14/h4-11H,3,12H2,1-2H3,(H2,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.963 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -4.85449	SlogP: 2.59027	Reactive groups: 0

Topological Properties
Globularity: 0.069418	Sterimol/B1: 2.76148	Sterimol/B2: 3.56636	Sterimol/B3: 4.53905
Sterimol/B4: 10.1348	Sterimol/L: 15.9674

Surface and Volume Properties
Accessible surface: 645.728	Positive charged surface: 441.853	Negative charged surface: 203.875	Volume: 333.875
Hydrophobic surface: 485.961	Hydrophilic surface: 159.767

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.