MMsINC Database Search


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MMsINC code: MMs02285282

Type: Neutral
Formula: C₈H₁₀N₂O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1CNC

InChI:

InChI=1/C8H10N2O3/c1-9-5-6-4-7(10(12)13)2-3-8(6)11/h2-4,9,11H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0659 kcal/mol

Physical Properties
Molecular Weight: 182.179 g/mol	logS: -1.55366	SlogP: 1.2862	Reactive groups: 0

Topological Properties
Globularity: 0.0490029	Sterimol/B1: 2.40263	Sterimol/B2: 3.29332	Sterimol/B3: 3.88331
Sterimol/B4: 4.95554	Sterimol/L: 11.9829

Surface and Volume Properties
Accessible surface: 370.938	Positive charged surface: 218.068	Negative charged surface: 152.87	Volume: 166.375
Hydrophobic surface: 226.974	Hydrophilic surface: 143.964

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

MMs02285283
NCID-ZINC01644058