MMsINC Database Search


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MMsINC code: MMs02285283

Type: Ionized
Formula: C₈H₁₁N₂O₃+

SMILES:

Oc1ccc([N+](=O)[O-])cc1C[NH2+]C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3288 kcal/mol

Physical Properties
Molecular Weight: 183.187 g/mol	logS: -1.52927	SlogP: 0.26	Reactive groups: 0

Topological Properties
Globularity: 0.0364143	Sterimol/B1: 2.6295	Sterimol/B2: 2.97508	Sterimol/B3: 3.95014
Sterimol/B4: 4.74629	Sterimol/L: 12.4618

Surface and Volume Properties
Accessible surface: 377.62	Positive charged surface: 239.017	Negative charged surface: 138.603	Volume: 168.5
Hydrophobic surface: 206.758	Hydrophilic surface: 170.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02285282
NCID-ZINC01644058