MMsINC Database Search


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MMsINC code: MMs01936318

Type: Neutral
Formula: C₁₉H₂₀N₄O₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)C(N1N=Nc2c(cccc2)C1=O)CC

InChI:

InChI=1/C19H20N4O4/c1-4-16(23-19(25)13-7-5-6-8-14(13)21-22-23)18(24)20-15-11-12(26-2)9-10-17(15)27-3/h5-11,16H,4H2,1-3H3,(H,20,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.906 kcal/mol

Physical Properties
Molecular Weight: 368.393 g/mol	logS: -4.38089	SlogP: 3.5756	Reactive groups: 0

Topological Properties
Globularity: 0.0517721	Sterimol/B1: 2.39181	Sterimol/B2: 3.88895	Sterimol/B3: 3.89551
Sterimol/B4: 10.0034	Sterimol/L: 16.1322

Surface and Volume Properties
Accessible surface: 630.016	Positive charged surface: 418.013	Negative charged surface: 212.003	Volume: 343.125
Hydrophobic surface: 537.895	Hydrophilic surface: 92.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.