MMsINC Database Search


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MMsINC code: MMs00537659

Type: Neutral
Formula: C₁₆H₁₃N₃O₇

SMILES:

OC(=O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)Cc1ccccc1

InChI:

InChI=1/C16H13N3O7/c20-15(11-7-12(18(23)24)9-13(8-11)19(25)26)17-14(16(21)22)6-10-4-2-1-3-5-10/h1-5,7-9,14H,6H2,(H,17,20)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2626 kcal/mol

Physical Properties
Molecular Weight: 359.294 g/mol	logS: -4.93668	SlogP: 1.92867	Reactive groups: 0

Topological Properties
Globularity: 0.184962	Sterimol/B1: 2.45592	Sterimol/B2: 3.64999	Sterimol/B3: 5.8635
Sterimol/B4: 9.03167	Sterimol/L: 14.1545

Surface and Volume Properties
Accessible surface: 563.441	Positive charged surface: 223.01	Negative charged surface: 340.43	Volume: 298.5
Hydrophobic surface: 286.899	Hydrophilic surface: 276.542

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00537660
CHEMBLOCK-ZINC03187666