MMsINC Database Search


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MMsINC code: MMs01208108

Type: Neutral
Formula: C₁₇H₁₆ClN₃O

SMILES:

Clc1cc2nc(nc(NCC)c2cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C17H16ClN3O/c1-3-19-17-14-9-6-12(18)10-15(14)20-16(21-17)11-4-7-13(22-2)8-5-11/h4-10H,3H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4052 kcal/mol

Physical Properties
Molecular Weight: 313.788 g/mol	logS: -6.03968	SlogP: 4.3906	Reactive groups: 0

Topological Properties
Globularity: 0.00923907	Sterimol/B1: 2.3752	Sterimol/B2: 2.37574	Sterimol/B3: 2.4081
Sterimol/B4: 10.8299	Sterimol/L: 16.1421

Surface and Volume Properties
Accessible surface: 562.457	Positive charged surface: 328.135	Negative charged surface: 222.93	Volume: 297.625
Hydrophobic surface: 483.108	Hydrophilic surface: 79.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.