MMsINC Database Search


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MMsINC code: MMs02195496

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

O=C(Nc1cccnc1)c1cc(ccc1[N+](=O)[O-])C

InChI:

InChI=1/C13H11N3O3/c1-9-4-5-12(16(18)19)11(7-9)13(17)15-10-3-2-6-14-8-10/h2-8H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3204 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -3.36088	SlogP: 2.55052	Reactive groups: 0

Topological Properties
Globularity: 0.0712441	Sterimol/B1: 2.32225	Sterimol/B2: 3.19536	Sterimol/B3: 4.07799
Sterimol/B4: 7.76046	Sterimol/L: 14.2052

Surface and Volume Properties
Accessible surface: 461.757	Positive charged surface: 265.89	Negative charged surface: 195.866	Volume: 231.375
Hydrophobic surface: 346.452	Hydrophilic surface: 115.305

Pharmacophoric Properties
Hydrogen bond donors: 1	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.