MMsINC Database Search


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MMsINC code: MMs03327701

Type: Ionized
Formula: C₁₄H₁₃N₃O₄-2

SMILES:

O=C([O-])c1cc2ncnc(NC(C(C)C)C(=O)[O-])c2cc1

InChI:

InChI=1/C14H15N3O4/c1-7(2)11(14(20)21)17-12-9-4-3-8(13(18)19)5-10(9)15-6-16-12/h3-7,11H,1-2H3,(H,18,19)(H,20,21)(H,15,16,17)/p-2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4745 kcal/mol

Physical Properties
Molecular Weight: 287.275 g/mol	logS: -3.45903	SlogP: -0.8203	Reactive groups: 0

Topological Properties
Globularity: 0.107893	Sterimol/B1: 3.39166	Sterimol/B2: 4.23429	Sterimol/B3: 4.86433
Sterimol/B4: 5.19548	Sterimol/L: 14.6252

Surface and Volume Properties
Accessible surface: 488.922	Positive charged surface: 257.112	Negative charged surface: 228.905	Volume: 258.875
Hydrophobic surface: 224.258	Hydrophilic surface: 264.664

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

search links for this molecule:

Parent related molecule:

MMs03327700
PUBCHEM-ZINC05625107