MMsINC Database Search


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MMsINC code: MMs02652109

Type: Neutral
Formula: C₁₆H₁₃N₅O₄

SMILES:

O(C)c1ccc(cc1)C(=O)Cn1nc(nn1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H13N5O4/c1-25-14-8-4-11(5-9-14)15(22)10-20-18-16(17-19-20)12-2-6-13(7-3-12)21(23)24/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4869 kcal/mol

Physical Properties
Molecular Weight: 339.311 g/mol	logS: -4.85499	SlogP: 2.4062	Reactive groups: 0

Topological Properties
Globularity: 0.0395103	Sterimol/B1: 2.3299	Sterimol/B2: 3.63234	Sterimol/B3: 4.8592
Sterimol/B4: 4.99536	Sterimol/L: 20.8383

Surface and Volume Properties
Accessible surface: 586.722	Positive charged surface: 296.119	Negative charged surface: 290.603	Volume: 294.875
Hydrophobic surface: 398.825	Hydrophilic surface: 187.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.