MMsINC Database Search


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MMsINC code: MMs03723356

Type: Ionized
Formula: C₁₃H₈N₃O₄-

SMILES:

O=C1NC(=O)N=C2N(c3c(cccc3)C(=C12)C(=O)[O-])C

InChI:

InChI=1/C13H9N3O4/c1-16-7-5-3-2-4-6(7)8(12(18)19)9-10(16)14-13(20)15-11(9)17/h2-5H,1H3,(H,18,19)(H,15,17,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1929 kcal/mol

Physical Properties
Molecular Weight: 270.224 g/mol	logS: -3.24412	SlogP: -0.7118	Reactive groups: 0

Topological Properties
Globularity: 0.0224189	Sterimol/B1: 2.0048	Sterimol/B2: 2.95717	Sterimol/B3: 2.95753
Sterimol/B4: 8.14989	Sterimol/L: 12.4321

Surface and Volume Properties
Accessible surface: 430.349	Positive charged surface: 227.037	Negative charged surface: 203.312	Volume: 227.875
Hydrophobic surface: 216.705	Hydrophilic surface: 213.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03723355
PUBCHEM-ZINC06423705