MMsINC Database Search


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MMsINC code: MMs01634190

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

Oc1ccccc1N1CCN(CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H17N3O3/c20-16-4-2-1-3-15(16)18-11-9-17(10-12-18)13-5-7-14(8-6-13)19(21)22/h1-8,20H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.095 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.61116	SlogP: 2.627	Reactive groups: 0

Topological Properties
Globularity: 0.0699298	Sterimol/B1: 2.30289	Sterimol/B2: 3.01617	Sterimol/B3: 4.36347
Sterimol/B4: 5.25519	Sterimol/L: 17.4739

Surface and Volume Properties
Accessible surface: 523.625	Positive charged surface: 299.984	Negative charged surface: 223.641	Volume: 278.375
Hydrophobic surface: 373.536	Hydrophilic surface: 150.089

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.