MMsINC Database Search


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MMsINC code: MMs03448098

Type: Neutral
Formula: C₁₀H₁₅N₃O₃

SMILES:

OCC(Nc1ccc([N+](=O)[O-])cc1N)CC

InChI:

InChI=1/C10H15N3O3/c1-2-7(6-14)12-10-4-3-8(13(15)16)5-9(10)11/h3-5,7,12,14H,2,6,11H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4311 kcal/mol

Physical Properties
Molecular Weight: 225.248 g/mol	logS: -2.01889	SlogP: 1.3598	Reactive groups: 0

Topological Properties
Globularity: 0.174541	Sterimol/B1: 2.33881	Sterimol/B2: 3.29356	Sterimol/B3: 4.85489
Sterimol/B4: 5.89176	Sterimol/L: 12.7398

Surface and Volume Properties
Accessible surface: 431.488	Positive charged surface: 262.49	Negative charged surface: 168.998	Volume: 211.75
Hydrophobic surface: 225.848	Hydrophilic surface: 205.64

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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: no related molecules available.