MMsINC Database Search


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MMsINC code: MMs01820026

Type: Neutral
Formula: C₁₉H₁₆N₄O₄

SMILES:

O(C)c1cc(\C=N\N2C=Nc3c([nH]c4c3cc(OC)cc4)C2=O)c(O)cc1

InChI:

InChI=1/C19H16N4O4/c1-26-12-4-6-16(24)11(7-12)9-21-23-10-20-17-14-8-13(27-2)3-5-15(14)22-18(17)19(23)25/h3-10,22,24H,1-2H3/b21-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.132 kcal/mol

Physical Properties
Molecular Weight: 364.361 g/mol	logS: -4.17051	SlogP: 3.0404	Reactive groups: 0

Topological Properties
Globularity: 0.00309697	Sterimol/B1: 2.3739	Sterimol/B2: 2.39113	Sterimol/B3: 2.39312
Sterimol/B4: 5.84021	Sterimol/L: 21.148

Surface and Volume Properties
Accessible surface: 609.123	Positive charged surface: 416.855	Negative charged surface: 187.101	Volume: 326.875
Hydrophobic surface: 430.118	Hydrophilic surface: 179.005

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.