MMsINC Database Search


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MMsINC code: MMs00828935

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O=C(Nc1c2ncccc2ccc1)c1cc([N+](=O)[O-])c(N2CCCC2)cc1

InChI:

InChI=1/C20H18N4O3/c25-20(22-16-7-3-5-14-6-4-10-21-19(14)16)15-8-9-17(18(13-15)24(26)27)23-11-1-2-12-23/h3-10,13H,1-2,11-12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.836 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -5.21343	SlogP: 3.9955	Reactive groups: 0

Topological Properties
Globularity: 0.030233	Sterimol/B1: 2.70957	Sterimol/B2: 3.68878	Sterimol/B3: 3.92474
Sterimol/B4: 7.27029	Sterimol/L: 17.609

Surface and Volume Properties
Accessible surface: 599.378	Positive charged surface: 361.238	Negative charged surface: 232.643	Volume: 332.25
Hydrophobic surface: 466.357	Hydrophilic surface: 133.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.