MMsINC Database Search


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MMsINC code: MMs00503106

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

O=C(Nc1cccnc1)c1cc([N+](=O)[O-])c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9263 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -3.04743	SlogP: 2.55052	Reactive groups: 0

Topological Properties
Globularity: 0.0182169	Sterimol/B1: 2.50243	Sterimol/B2: 3.10085	Sterimol/B3: 3.23947
Sterimol/B4: 5.37577	Sterimol/L: 15.1578

Surface and Volume Properties
Accessible surface: 460.938	Positive charged surface: 254.23	Negative charged surface: 206.708	Volume: 230.875
Hydrophobic surface: 335.432	Hydrophilic surface: 125.506

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.