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MMsINC code: MMs01086455

Type: Neutral
Formula: C₂₁H₁₈N₄O₅

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1C)c1cc([N+](=O)[O-])ccc1NCc1ccccc
1

InChI:

InChI=1/C21H18N4O5/c1-14-7-8-17(25(29)30)12-20(14)23-21(26)18-11-16(24(27)28)9-10-19(18)22-13-15-5-3-2-4-6-15/h2-12,22H,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.53 kcal/mol

Physical Properties
Molecular Weight: 406.398 g/mol	logS: -6.66016	SlogP: 4.94222	Reactive groups: 0

Topological Properties
Globularity: 0.080798	Sterimol/B1: 2.89097	Sterimol/B2: 4.76915	Sterimol/B3: 7.34533
Sterimol/B4: 8.2045	Sterimol/L: 14.4044

Surface and Volume Properties
Accessible surface: 666.518	Positive charged surface: 303.391	Negative charged surface: 363.127	Volume: 361
Hydrophobic surface: 477.786	Hydrophilic surface: 188.732

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.