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MMsINC code: MMs02019094

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc([N+](=O)[O-])cc2)ccc1

InChI:

InChI=1/C18H16ClN3O3/c19-13-3-1-4-15(11-13)21-17(20-10-2-5-16(20)18(21)23)12-6-8-14(9-7-12)22(24)25/h1,3-4,6-9,11,16-17H,2,5,10H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.655 kcal/mol

Physical Properties
Molecular Weight: 357.797 g/mol	logS: -5.25324	SlogP: 3.8535	Reactive groups: 0

Topological Properties
Globularity: 0.197268	Sterimol/B1: 2.37217	Sterimol/B2: 3.29468	Sterimol/B3: 4.6327
Sterimol/B4: 9.3936	Sterimol/L: 12.8045

Surface and Volume Properties
Accessible surface: 536.351	Positive charged surface: 263.123	Negative charged surface: 273.228	Volume: 310
Hydrophobic surface: 417.53	Hydrophilic surface: 118.821

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.