MMsINC Database Search


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MMsINC code: MMs00062334

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

O=C(NCc1cccnc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H11N3O3/c17-13(15-9-10-2-1-7-14-8-10)11-3-5-12(6-4-11)16(18)19/h1-8H,9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3488 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -2.831	SlogP: 2.1862	Reactive groups: 0

Topological Properties
Globularity: 0.0493906	Sterimol/B1: 2.58523	Sterimol/B2: 3.42769	Sterimol/B3: 4.64418
Sterimol/B4: 5.35917	Sterimol/L: 15.7557

Surface and Volume Properties
Accessible surface: 475.776	Positive charged surface: 254.443	Negative charged surface: 221.334	Volume: 232.5
Hydrophobic surface: 332.625	Hydrophilic surface: 143.151

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.