MMsINC Database Search


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MMsINC code: MMs02448869

Type: Neutral
Formula: C₁₆H₁₃N₅O₄

SMILES:

O=[N+]([O-])c1cc(cc([N+](=O)[O-])c1N\N=C/c1c2c([nH]c1)cccc2)
C

InChI:

InChI=1/C16H13N5O4/c1-10-6-14(20(22)23)16(15(7-10)21(24)25)19-18-9-11-8-17-13-5-3-2-4-12(11)13/h2-9,17,19H,1H3/b18-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.538 kcal/mol

Physical Properties
Molecular Weight: 339.311 g/mol	logS: -5.35119	SlogP: 3.73872	Reactive groups: 0

Topological Properties
Globularity: 0.0768289	Sterimol/B1: 3.8444	Sterimol/B2: 4.1121	Sterimol/B3: 5.28479
Sterimol/B4: 5.58073	Sterimol/L: 16.8005

Surface and Volume Properties
Accessible surface: 543.87	Positive charged surface: 252.454	Negative charged surface: 286.408	Volume: 293.75
Hydrophobic surface: 346.387	Hydrophilic surface: 197.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.