MMsINC Database Search


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MMsINC code: MMs02281765

Type: Neutral
Formula: C₁₄H₂₁N₃O₂

SMILES:

O(C(=O)CCCc1ccc(N=NN(C)C)cc1)CC

InChI:

InChI=1/C14H21N3O2/c1-4-19-14(18)7-5-6-12-8-10-13(11-9-12)15-16-17(2)3/h8-11H,4-7H2,1-3H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4698 kcal/mol

Physical Properties
Molecular Weight: 263.341 g/mol	logS: -2.39424	SlogP: 3.13267	Reactive groups: 1

Topological Properties
Globularity: 0.0424908	Sterimol/B1: 3.20475	Sterimol/B2: 3.29666	Sterimol/B3: 4.15343
Sterimol/B4: 4.96571	Sterimol/L: 19.7137

Surface and Volume Properties
Accessible surface: 577.782	Positive charged surface: 436.205	Negative charged surface: 141.577	Volume: 275.125
Hydrophobic surface: 513.538	Hydrophilic surface: 64.244

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.