MMsINC Database Search


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MMsINC code: MMs02040414

Type: Neutral
Formula: C₁₈H₁₆N₄O₄

SMILES:

O1c2cc(ccc2OC1)CNC=1NC(=O)C(=NN=1)c1ccc(OC)cc1

InChI:

InChI=1/C18H16N4O4/c1-24-13-5-3-12(4-6-13)16-17(23)20-18(22-21-16)19-9-11-2-7-14-15(8-11)26-10-25-14/h2-8H,9-10H2,1H3,(H2,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7943 kcal/mol

Physical Properties
Molecular Weight: 352.35 g/mol	logS: -4.31457	SlogP: 1.67	Reactive groups: 0

Topological Properties
Globularity: 0.0261525	Sterimol/B1: 2.94237	Sterimol/B2: 2.9435	Sterimol/B3: 3.83559
Sterimol/B4: 4.6268	Sterimol/L: 21.5987

Surface and Volume Properties
Accessible surface: 612.127	Positive charged surface: 406.659	Negative charged surface: 205.468	Volume: 317.25
Hydrophobic surface: 410.866	Hydrophilic surface: 201.261

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.