MMsINC Database Search


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MMsINC code: MMs01074435

Type: Ionized
Formula: C₁₃H₆N₃O₆-

SMILES:

O=C1NC(=O)NC=C1N1C(=O)c2c(ccc(c2)C(=O)[O-])C1=O

InChI:

InChI=1/C13H7N3O6/c17-9-8(4-14-13(22)15-9)16-10(18)6-2-1-5(12(20)21)3-7(6)11(16)19/h1-4H,(H,20,21)(H2,14,15,17,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0394 kcal/mol

Physical Properties
Molecular Weight: 300.206 g/mol	logS: -3.05264	SlogP: -1.6731	Reactive groups: 0

Topological Properties
Globularity: 0.0117968	Sterimol/B1: 2.21093	Sterimol/B2: 2.98392	Sterimol/B3: 3.1642
Sterimol/B4: 5.08962	Sterimol/L: 15.974

Surface and Volume Properties
Accessible surface: 456.321	Positive charged surface: 203.129	Negative charged surface: 253.191	Volume: 234
Hydrophobic surface: 145.82	Hydrophilic surface: 310.501

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01074434
CHEMSTAR-ZINC00286243