MMsINC Database Search


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MMsINC code: MMs02269564

Type: Neutral
Formula: C₁₅H₁₃N₃O₇

SMILES:

Oc1cc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(cc1)CC(N)C(O)=O

InChI:

InChI=1/C15H13N3O7/c16-13(15(20)21)5-8-1-3-10(19)7-12(8)11-4-2-9(17(22)23)6-14(11)18(24)25/h1-4,6-7,13,19H,5,16H2,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.541 kcal/mol

Physical Properties
Molecular Weight: 347.283 g/mol	logS: -4.752	SlogP: 1.82997	Reactive groups: 0

Topological Properties
Globularity: 0.227054	Sterimol/B1: 2.43106	Sterimol/B2: 3.85022	Sterimol/B3: 6.57135
Sterimol/B4: 7.42529	Sterimol/L: 13.5199

Surface and Volume Properties
Accessible surface: 523.921	Positive charged surface: 253.13	Negative charged surface: 269.941	Volume: 280.625
Hydrophobic surface: 198.258	Hydrophilic surface: 325.663

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.