MMsINC Database Search


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MMsINC code: MMs02019099

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃

SMILES:

Clc1ccc(N2C(N3C(CCC3)C2=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C18H16ClN3O3/c19-13-5-9-14(10-6-13)21-17(20-11-1-2-16(20)18(21)23)12-3-7-15(8-4-12)22(24)25/h3-10,16-17H,1-2,11H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.478 kcal/mol

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

Topological Properties
Globularity: 0.197204	Sterimol/B1: 3.2897	Sterimol/B2: 4.61076	Sterimol/B3: 4.8502
Sterimol/B4: 7.60575	Sterimol/L: 12.6369

Surface and Volume Properties
Accessible surface: 545.346	Positive charged surface: 266.101	Negative charged surface: 279.245	Volume: 308
Hydrophobic surface: 426.996	Hydrophilic surface: 118.35

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.