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MMsINC code: MMs02019095

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)=102.114 kcal/mol

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

Topological Properties
Globularity: 0.180027	Sterimol/B1: 2.96075	Sterimol/B2: 3.12873	Sterimol/B3: 5.28008
Sterimol/B4: 8.9882	Sterimol/L: 13.2997

Surface and Volume Properties
Accessible surface: 553.141	Positive charged surface: 258.994	Negative charged surface: 294.147	Volume: 312.5
Hydrophobic surface: 445.82	Hydrophilic surface: 107.321

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.