MMsINC Database Search


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MMsINC code: MMs03083803

Type: Neutral
Formula: C₁₇H₂₀N₄O₄

SMILES:

OCCN(CCO)c1cc(C)c(N=Nc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C17H20N4O4/c1-13-12-16(20(8-10-22)9-11-23)6-7-17(13)19-18-14-2-4-15(5-3-14)21(24)25/h2-7,12,22-23H,8-11H2,1H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.185 kcal/mol

Physical Properties
Molecular Weight: 344.371 g/mol	logS: -3.75071	SlogP: 3.10962	Reactive groups: 0

Topological Properties
Globularity: 0.040946	Sterimol/B1: 2.2902	Sterimol/B2: 3.06886	Sterimol/B3: 4.78631
Sterimol/B4: 7.44126	Sterimol/L: 18.0763

Surface and Volume Properties
Accessible surface: 607.957	Positive charged surface: 372.816	Negative charged surface: 235.142	Volume: 322.5
Hydrophobic surface: 425.038	Hydrophilic surface: 182.919

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.