MMsINC Database Search


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MMsINC code: MMs01563664

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

O=C(N)C1CCN(CC1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H15N3O3/c13-12(16)9-5-7-14(8-6-9)10-3-1-2-4-11(10)15(17)18/h1-4,9H,5-8H2,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.184 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -2.68994	SlogP: 1.2965	Reactive groups: 0

Topological Properties
Globularity: 0.120649	Sterimol/B1: 2.51083	Sterimol/B2: 3.47993	Sterimol/B3: 3.85189
Sterimol/B4: 6.751	Sterimol/L: 13.9555

Surface and Volume Properties
Accessible surface: 441.865	Positive charged surface: 265.852	Negative charged surface: 176.013	Volume: 226.25
Hydrophobic surface: 266.465	Hydrophilic surface: 175.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.