MMsINC Database Search


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MMsINC code: MMs00544044

Type: Neutral
Formula: C₂₁H₁₄N₄O₃

SMILES:

o1c(ccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2)-c1cc(C)c([N+](=O)[O-]
)cc1

InChI:

InChI=1/C21H14N4O3/c1-13-10-14(6-8-19(13)25(26)27)20-9-7-16(28-20)11-15(12-22)21-23-17-4-2-3-5-18(17)24-21/h2-11H,1H3,(H,23,24)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.776 kcal/mol

Physical Properties
Molecular Weight: 370.368 g/mol	logS: -7.36809	SlogP: 5.1037	Reactive groups: 0

Topological Properties
Globularity: 0.00237687	Sterimol/B1: 1.969	Sterimol/B2: 2.48876	Sterimol/B3: 2.50504
Sterimol/B4: 8.29109	Sterimol/L: 20.3024

Surface and Volume Properties
Accessible surface: 611.337	Positive charged surface: 297.819	Negative charged surface: 313.518	Volume: 338.375
Hydrophobic surface: 452.562	Hydrophilic surface: 158.775

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.