MMsINC Database Search


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MMsINC code: MMs01888794

Type: Neutral
Formula: C₁₃H₁₀N₄O₄

SMILES:

O(\N=C(/N)\c1ccncc1)C(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H10N4O4/c14-12(9-4-6-15-7-5-9)16-21-13(18)10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.396 kcal/mol

Physical Properties
Molecular Weight: 286.247 g/mol	logS: -3.46032	SlogP: 1.4671	Reactive groups: 0

Topological Properties
Globularity: 2.93955e-07	Sterimol/B1: 2.09821	Sterimol/B2: 2.10159	Sterimol/B3: 2.54789
Sterimol/B4: 6.21047	Sterimol/L: 17.147

Surface and Volume Properties
Accessible surface: 495.537	Positive charged surface: 260.097	Negative charged surface: 235.44	Volume: 246.875
Hydrophobic surface: 297.659	Hydrophilic surface: 197.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.