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MMsINC code: MMs03245223

Type: Neutral
Formula: C₁₁H₁₃N₃O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C1NCCC1

InChI:

InChI=1/C11H13N3O3/c15-11(10-2-1-7-12-10)13-8-3-5-9(6-4-8)14(16)17/h3-6,10,12H,1-2,7H2,(H,13,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7029 kcal/mol

Physical Properties
Molecular Weight: 235.243 g/mol	logS: -2.69652	SlogP: 1.2853	Reactive groups: 0

Topological Properties
Globularity: 0.0475459	Sterimol/B1: 2.49982	Sterimol/B2: 2.9688	Sterimol/B3: 3.67512
Sterimol/B4: 5.09721	Sterimol/L: 14.5893

Surface and Volume Properties
Accessible surface: 442.697	Positive charged surface: 258.857	Negative charged surface: 183.84	Volume: 213
Hydrophobic surface: 299.509	Hydrophilic surface: 143.188

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

MMs03245224
PUBCHEM-ZINC05344473