MMsINC Database Search


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MMsINC code: MMs00571834

Type: Neutral
Formula: C₁₆H₁₃N₃O₄

SMILES:

O=[N+]([O-])c1c2c(n(cc2Cc2ccccc2)C)cc([N+](=O)[O-])c1

InChI:

InChI=1/C16H13N3O4/c1-17-10-12(7-11-5-3-2-4-6-11)16-14(17)8-13(18(20)21)9-15(16)19(22)23/h2-6,8-10H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.491 kcal/mol

Physical Properties
Molecular Weight: 311.297 g/mol	logS: -4.95218	SlogP: 3.94467	Reactive groups: 0

Topological Properties
Globularity: 0.0683226	Sterimol/B1: 1.969	Sterimol/B2: 3.55095	Sterimol/B3: 3.78399
Sterimol/B4: 8.88017	Sterimol/L: 15.6297

Surface and Volume Properties
Accessible surface: 509.705	Positive charged surface: 247.084	Negative charged surface: 257.338	Volume: 274.25
Hydrophobic surface: 358.196	Hydrophilic surface: 151.509

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.