MMsINC Database Search


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MMsINC code: MMs02019100

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)=104.774 kcal/mol

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

Topological Properties
Globularity: 0.17209	Sterimol/B1: 3.66397	Sterimol/B2: 3.68549	Sterimol/B3: 5.69712
Sterimol/B4: 7.71478	Sterimol/L: 13.3043

Surface and Volume Properties
Accessible surface: 553.902	Positive charged surface: 260.009	Negative charged surface: 293.893	Volume: 311
Hydrophobic surface: 445.582	Hydrophilic surface: 108.32

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.