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MMsINC code: MMs00291448

Type: Neutral
Formula: C₁₀H₁₁N₃O₃

SMILES:

O=C1Nc2cc([N+](=O)[O-])ccc2NC(C1)C

InChI:

InChI=1/C10H11N3O3/c1-6-4-10(14)12-9-5-7(13(15)16)2-3-8(9)11-6/h2-3,5-6,11H,4H2,1H3,(H,12,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1664 kcal/mol

Physical Properties
Molecular Weight: 221.216 g/mol	logS: -2.53163	SlogP: 1.7374	Reactive groups: 0

Topological Properties
Globularity: 0.127933	Sterimol/B1: 2.27916	Sterimol/B2: 2.33149	Sterimol/B3: 4.07272
Sterimol/B4: 6.3264	Sterimol/L: 11.3527

Surface and Volume Properties
Accessible surface: 393.76	Positive charged surface: 213.89	Negative charged surface: 179.871	Volume: 193.5
Hydrophobic surface: 199.125	Hydrophilic surface: 194.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.