MMsINC Database Search


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MMsINC code: MMs03095808

Type: Neutral
Formula: C₁₁H₉N₅O₄

SMILES:

O=C1NC(=O)NC(N)=C1N=Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C11H9N5O4/c12-8-7(9(17)14-11(20)13-8)16-15-6-3-1-2-5(4-6)10(18)19/h1-4H,(H,18,19)(H4,12,13,14,17,20)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5736 kcal/mol

Physical Properties
Molecular Weight: 275.224 g/mol	logS: -2.3574	SlogP: 0.4357	Reactive groups: 0

Topological Properties
Globularity: 0.00046906	Sterimol/B1: 2.097	Sterimol/B2: 2.22115	Sterimol/B3: 2.55095
Sterimol/B4: 6.14048	Sterimol/L: 15.7907

Surface and Volume Properties
Accessible surface: 465.237	Positive charged surface: 266.753	Negative charged surface: 198.484	Volume: 223.75
Hydrophobic surface: 157.148	Hydrophilic surface: 308.089

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03095809
PUBCHEM-ZINC04171163