MMsINC Database Search


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MMsINC code: MMs02878488

Type: Neutral
Formula: C₉H₁₁N₃O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)NCC

InChI:

InChI=1/C9H11N3O3/c1-2-10-9(13)11-7-4-3-5-8(6-7)12(14)15/h3-6H,2H2,1H3,(H2,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0461 kcal/mol

Physical Properties
Molecular Weight: 209.205 g/mol	logS: -2.54563	SlogP: 1.7362	Reactive groups: 0

Topological Properties
Globularity: 0.0216689	Sterimol/B1: 2.56664	Sterimol/B2: 2.8022	Sterimol/B3: 3.98415
Sterimol/B4: 4.7585	Sterimol/L: 14.7536

Surface and Volume Properties
Accessible surface: 418.576	Positive charged surface: 235.738	Negative charged surface: 182.838	Volume: 188.25
Hydrophobic surface: 248.145	Hydrophilic surface: 170.431

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.