MMsINC Database Search


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MMsINC code: MMs00782450

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

O(C)c1cc2nc3c4c(n(c3nc2cc1OC)CC(O)=O)cccc4

InChI:

InChI=1/C18H15N3O4/c1-24-14-7-11-12(8-15(14)25-2)20-18-17(19-11)10-5-3-4-6-13(10)21(18)9-16(22)23/h3-8H,9H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.09 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -4.48969	SlogP: 3.1059	Reactive groups: 0

Topological Properties
Globularity: 0.0287959	Sterimol/B1: 2.57463	Sterimol/B2: 3.08045	Sterimol/B3: 3.20257
Sterimol/B4: 8.58445	Sterimol/L: 15.1172

Surface and Volume Properties
Accessible surface: 576.354	Positive charged surface: 392.565	Negative charged surface: 178.383	Volume: 306.25
Hydrophobic surface: 426.934	Hydrophilic surface: 149.42

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

MMs00782451
CHEMBRIDGE-ZINC04744605