MMsINC Database Search


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MMsINC code: MMs02987833

Type: Neutral
Formula: C₁₆H₁₃N₅O₇

SMILES:

O=C(NNC(=O)c1ccc(NC(=O)C)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O
-])c1

InChI:

InChI=1/C16H13N5O7/c1-9(22)17-12-4-2-10(3-5-12)15(23)18-19-16(24)11-6-13(20(25)26)8-14(7-11)21(27)28/h2-8H,1H3,(H,17,22)(H,18,23)(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.486 kcal/mol

Physical Properties
Molecular Weight: 387.308 g/mol	logS: -5.37331	SlogP: 1.5362	Reactive groups: 0

Topological Properties
Globularity: 0.00328925	Sterimol/B1: 2.53213	Sterimol/B2: 2.54151	Sterimol/B3: 4.25933
Sterimol/B4: 6.33283	Sterimol/L: 20.3716

Surface and Volume Properties
Accessible surface: 618.796	Positive charged surface: 255.23	Negative charged surface: 363.566	Volume: 315.875
Hydrophobic surface: 304.4	Hydrophilic surface: 314.396

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.