MMsINC Database Search


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MMsINC code: MMs00574742

Type: Ionized
Formula: C₁₆H₁₃N₄O₃-

SMILES:

O(CC(=O)[O-])c1ccc(cc1)-c1nn(nn1)Cc1ccccc1

InChI:

InChI=1/C16H14N4O3/c21-15(22)11-23-14-8-6-13(7-9-14)16-17-19-20(18-16)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6693 kcal/mol

Physical Properties
Molecular Weight: 309.305 g/mol	logS: -3.9897	SlogP: 0.7835	Reactive groups: 0

Topological Properties
Globularity: 0.0506176	Sterimol/B1: 2.24051	Sterimol/B2: 3.09356	Sterimol/B3: 5.00175
Sterimol/B4: 5.98417	Sterimol/L: 18.1075

Surface and Volume Properties
Accessible surface: 561.102	Positive charged surface: 286.175	Negative charged surface: 274.927	Volume: 285.25
Hydrophobic surface: 387.578	Hydrophilic surface: 173.524

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00574741
CHEMBLOCK-ZINC04727725