MMsINC Database Search


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MMsINC code: MMs02795950

Type: Ionized
Formula: C₁₇H₁₄N₃O₄-

SMILES:

O(C)c1cc(Nc2ncnc3c2c(ccc3)C(=O)[O-])ccc1OC

InChI:

InChI=1/C17H15N3O4/c1-23-13-7-6-10(8-14(13)24-2)20-16-15-11(17(21)22)4-3-5-12(15)18-9-19-16/h3-9H,1-2H3,(H,21,22)(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3903 kcal/mol

Physical Properties
Molecular Weight: 324.316 g/mol	logS: -4.39661	SlogP: 1.7541	Reactive groups: 0

Topological Properties
Globularity: 0.0196203	Sterimol/B1: 2.45435	Sterimol/B2: 3.33278	Sterimol/B3: 3.57662
Sterimol/B4: 7.1423	Sterimol/L: 16.4761

Surface and Volume Properties
Accessible surface: 553.643	Positive charged surface: 373.815	Negative charged surface: 174.173	Volume: 294
Hydrophobic surface: 405.959	Hydrophilic surface: 147.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02795949
PUBCHEM-ZINC01293041