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MMsINC code: MMs01595123

Type: Neutral
Formula: C₂₂H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)\N=C/1\N(Cc2c\1cccc2)c1cc(ccc1)
C

InChI:

InChI=1/C22H16ClN3O3/c1-14-5-4-7-17(11-14)25-13-16-6-2-3-8-18(16)21(25)24-22(27)15-9-10-19(23)20(12-15)26(28)29/h2-12H,13H2,1H3/b24-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.45 kcal/mol

Physical Properties
Molecular Weight: 405.841 g/mol	logS: -7.6197	SlogP: 5.43022	Reactive groups: 0

Topological Properties
Globularity: 0.0662632	Sterimol/B1: 2.05364	Sterimol/B2: 3.05651	Sterimol/B3: 4.65585
Sterimol/B4: 11.3012	Sterimol/L: 16.3366

Surface and Volume Properties
Accessible surface: 630.331	Positive charged surface: 294.029	Negative charged surface: 336.302	Volume: 361.875
Hydrophobic surface: 518.929	Hydrophilic surface: 111.402

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.