MMsINC Database Search


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MMsINC code: MMs00535740

Type: Neutral
Formula: C₁₂H₉N₃O₃

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\N=C\c1ccccc1

InChI:

InChI=1/C12H9N3O3/c16-15(17)12-7-6-11(18-12)9-14-13-8-10-4-2-1-3-5-10/h1-9H/b13-8+,14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9929 kcal/mol

Physical Properties
Molecular Weight: 243.222 g/mol	logS: -4.34596	SlogP: 2.6408	Reactive groups: 0

Topological Properties
Globularity: 9.10127e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09958	Sterimol/B3: 3.89451
Sterimol/B4: 4.95922	Sterimol/L: 16.9477

Surface and Volume Properties
Accessible surface: 484.865	Positive charged surface: 242.694	Negative charged surface: 242.171	Volume: 220
Hydrophobic surface: 315.862	Hydrophilic surface: 169.003

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.