MMsINC Database Search


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MMsINC code: MMs02987835

Type: Neutral
Formula: C₁₇H₁₅N₅O₇

SMILES:

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

InChI:

InChI=1/C17H15N5O7/c1-2-15(23)18-12-5-3-10(4-6-12)16(24)19-20-17(25)11-7-13(21(26)27)9-14(8-11)22(28)29/h3-9H,2H2,1H3,(H,18,23)(H,19,24)(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.311 kcal/mol

Physical Properties
Molecular Weight: 401.335 g/mol	logS: -5.57508	SlogP: 1.9263	Reactive groups: 0

Topological Properties
Globularity: 0.00574507	Sterimol/B1: 2.55048	Sterimol/B2: 3.21575	Sterimol/B3: 3.77856
Sterimol/B4: 6.83936	Sterimol/L: 21.1902

Surface and Volume Properties
Accessible surface: 656.798	Positive charged surface: 293.017	Negative charged surface: 363.781	Volume: 333.875
Hydrophobic surface: 329.863	Hydrophilic surface: 326.935

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.