MMsINC Database Search


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MMsINC code: MMs00823822

Type: Neutral
Formula: C₁₄H₁₅N₃O₃

SMILES:

O(C)c1ccc(cc1)CCNc1ncc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H15N3O3/c1-20-13-5-2-11(3-6-13)8-9-15-14-7-4-12(10-16-14)17(18)19/h2-7,10H,8-9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1711 kcal/mol

Physical Properties
Molecular Weight: 273.292 g/mol	logS: -2.90444	SlogP: 2.65297	Reactive groups: 0

Topological Properties
Globularity: 0.0499214	Sterimol/B1: 2.95664	Sterimol/B2: 3.15452	Sterimol/B3: 4.36929
Sterimol/B4: 5.48614	Sterimol/L: 18.0874

Surface and Volume Properties
Accessible surface: 522.146	Positive charged surface: 318.787	Negative charged surface: 203.359	Volume: 255.25
Hydrophobic surface: 379.088	Hydrophilic surface: 143.058

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