MMsINC Database Search


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MMsINC code: MMs02733126

Type: Neutral
Formula: C₁₉H₂₀N₆O₃

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])Cn1cc(nc1)-c1ccc(N=NN(C)C)cc1

InChI:

InChI=1/C19H20N6O3/c1-23(2)22-21-16-7-5-15(6-8-16)17-12-24(13-20-17)11-14-4-9-19(28-3)18(10-14)25(26)27/h4-10,12-13H,11H2,1-3H3/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.959 kcal/mol

Physical Properties
Molecular Weight: 380.408 g/mol	logS: -4.72861	SlogP: 4.3419	Reactive groups: 0

Topological Properties
Globularity: 0.0579331	Sterimol/B1: 3.1049	Sterimol/B2: 5.35759	Sterimol/B3: 5.39811
Sterimol/B4: 5.4138	Sterimol/L: 19.881

Surface and Volume Properties
Accessible surface: 674.167	Positive charged surface: 460.486	Negative charged surface: 213.681	Volume: 355.875
Hydrophobic surface: 560.645	Hydrophilic surface: 113.522

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.