MMsINC Database Search


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MMsINC code: MMs00722004

Type: Neutral
Formula: C₁₇H₁₅N₃O₇

SMILES:

O(C(=O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)Cc1ccccc
1)C

InChI:

InChI=1/C17H15N3O7/c1-27-17(22)15(7-11-5-3-2-4-6-11)18-16(21)12-8-13(19(23)24)10-14(9-12)20(25)26/h2-6,8-10,15H,7H2,1H3,(H,18,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.203 kcal/mol

Physical Properties
Molecular Weight: 373.321 g/mol	logS: -5.34901	SlogP: 2.01707	Reactive groups: 0

Topological Properties
Globularity: 0.179113	Sterimol/B1: 2.15122	Sterimol/B2: 4.58777	Sterimol/B3: 5.21447
Sterimol/B4: 10.7156	Sterimol/L: 14.5047

Surface and Volume Properties
Accessible surface: 598.498	Positive charged surface: 279.367	Negative charged surface: 319.131	Volume: 318.5
Hydrophobic surface: 379.001	Hydrophilic surface: 219.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.