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MMsINC code: MMs00484889

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3084 kcal/mol

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

Topological Properties
Globularity: 0.0352681	Sterimol/B1: 2.71728	Sterimol/B2: 2.79465	Sterimol/B3: 3.45807
Sterimol/B4: 4.86228	Sterimol/L: 14.7233

Surface and Volume Properties
Accessible surface: 444.679	Positive charged surface: 261.359	Negative charged surface: 183.321	Volume: 211.25
Hydrophobic surface: 298.179	Hydrophilic surface: 146.5

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

MMs00484890
BACHEM-ZINC04899445