MMsINC Database Search


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MMsINC code: MMs00076363

Type: Neutral
Formula: C₁₂H₁₁N₅O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4274 kcal/mol

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

Topological Properties
Globularity: 0.00276128	Sterimol/B1: 2.09929	Sterimol/B2: 2.30586	Sterimol/B3: 2.51303
Sterimol/B4: 7.17492	Sterimol/L: 16.3346

Surface and Volume Properties
Accessible surface: 505.818	Positive charged surface: 291.715	Negative charged surface: 214.104	Volume: 241.625
Hydrophobic surface: 319.347	Hydrophilic surface: 186.471

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.