MMsINC Database Search


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MMsINC code: MMs03153209

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O=NN(CCc1ccc([n+]([O-])c1)C)c1ccccc1

InChI:

InChI=1/C14H15N3O2/c1-12-7-8-13(11-17(12)19)9-10-16(15-18)14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.628 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.8326	SlogP: 2.35889	Reactive groups: 0

Topological Properties
Globularity: 0.056336	Sterimol/B1: 3.2767	Sterimol/B2: 3.29516	Sterimol/B3: 3.35416
Sterimol/B4: 5.46902	Sterimol/L: 14.8187

Surface and Volume Properties
Accessible surface: 491.621	Positive charged surface: 242.969	Negative charged surface: 248.652	Volume: 248.5
Hydrophobic surface: 450.213	Hydrophilic surface: 41.408

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.