MMsINC Database Search


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MMsINC code: MMs00295485

Type: Neutral
Formula: C₁₁H₁₁N₃O₃

SMILES:

OCCNc1c2c(nccc2)c([N+](=O)[O-])cc1

InChI:

InChI=1/C11H11N3O3/c15-7-6-12-9-3-4-10(14(16)17)11-8(9)2-1-5-13-11/h1-5,12,15H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4817 kcal/mol

Physical Properties
Molecular Weight: 233.227 g/mol	logS: -2.35757	SlogP: 1.5472	Reactive groups: 0

Topological Properties
Globularity: 0.0219502	Sterimol/B1: 2.47321	Sterimol/B2: 2.55778	Sterimol/B3: 2.84733
Sterimol/B4: 7.63392	Sterimol/L: 12.8189

Surface and Volume Properties
Accessible surface: 427.283	Positive charged surface: 260.661	Negative charged surface: 161.086	Volume: 204.875
Hydrophobic surface: 274.782	Hydrophilic surface: 152.501

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.