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MMsINC code: MMs00780505

Type: Neutral
Formula: C₁₁H₁₅N₃O₃

SMILES:

O=C(NCCN(C)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H15N3O3/c1-13(2)7-6-12-11(15)9-4-3-5-10(8-9)14(16)17/h3-5,8H,6-7H2,1-2H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2878 kcal/mol

Physical Properties
Molecular Weight: 237.259 g/mol	logS: -2.21913	SlogP: 0.8862	Reactive groups: 0

Topological Properties
Globularity: 0.0245307	Sterimol/B1: 2.35844	Sterimol/B2: 3.57271	Sterimol/B3: 3.65457
Sterimol/B4: 4.94036	Sterimol/L: 16.2004

Surface and Volume Properties
Accessible surface: 471.713	Positive charged surface: 297.607	Negative charged surface: 174.106	Volume: 224.75
Hydrophobic surface: 342.308	Hydrophilic surface: 129.405

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

MMs00780506
CHEMBRIDGE-ZINC04725318