MMsINC Database Search


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MMsINC code: MMs03203297

Type: Neutral
Formula: C₇H₁₁N₃O₃

SMILES:

OCCn1c(cnc1[N+](=O)[O-])CC

InChI:

InChI=1/C7H11N3O3/c1-2-6-5-8-7(10(12)13)9(6)3-4-11/h5,11H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5918 kcal/mol

Physical Properties
Molecular Weight: 185.183 g/mol	logS: -1.5877	SlogP: 0.61237	Reactive groups: 0

Topological Properties
Globularity: 0.155573	Sterimol/B1: 2.2159	Sterimol/B2: 3.61773	Sterimol/B3: 4.30933
Sterimol/B4: 5.0656	Sterimol/L: 10.086

Surface and Volume Properties
Accessible surface: 358.076	Positive charged surface: 223.464	Negative charged surface: 134.611	Volume: 164.375
Hydrophobic surface: 175.164	Hydrophilic surface: 182.912

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: no related molecules available.