MMsINC Database Search


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MMsINC code: MMs01733676

Type: Neutral
Formula: C₁₂H₁₁N₅O₃

SMILES:

O=C(N\N=C\c1ccccc1[N+](=O)[O-])c1nn(cc1)C

InChI:

InChI=1/C12H11N5O3/c1-16-7-6-10(15-16)12(18)14-13-8-9-4-2-3-5-11(9)17(19)20/h2-8H,1H3,(H,14,18)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4987 kcal/mol

Physical Properties
Molecular Weight: 273.252 g/mol	logS: -2.81135	SlogP: 1.4514	Reactive groups: 0

Topological Properties
Globularity: 0.00320172	Sterimol/B1: 2.27237	Sterimol/B2: 2.52678	Sterimol/B3: 3.55255
Sterimol/B4: 5.79608	Sterimol/L: 16.3531

Surface and Volume Properties
Accessible surface: 506.647	Positive charged surface: 278.205	Negative charged surface: 228.442	Volume: 240.375
Hydrophobic surface: 309.66	Hydrophilic surface: 196.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.