MMsINC Database Search


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MMsINC code: MMs00828923

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

O=C(Nc1c2c(nccc2)ccc1)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1

InChI:

InChI=1/C21H20N4O3/c26-21(23-18-8-4-7-17-16(18)6-5-11-22-17)15-9-10-19(20(14-15)25(27)28)24-12-2-1-3-13-24/h4-11,14H,1-3,12-13H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.184 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -5.4152	SlogP: 4.3856	Reactive groups: 0

Topological Properties
Globularity: 0.0348528	Sterimol/B1: 3.28426	Sterimol/B2: 3.6195	Sterimol/B3: 4.04192
Sterimol/B4: 7.38035	Sterimol/L: 18.0264

Surface and Volume Properties
Accessible surface: 611.402	Positive charged surface: 368.457	Negative charged surface: 237.448	Volume: 348.875
Hydrophobic surface: 483.319	Hydrophilic surface: 128.083

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.