MMsINC Database Search


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MMsINC code: MMs01947809

Type: Neutral
Formula: C₁₇H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)CNC(=O)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H16ClN3O/c18-13-7-5-12(6-8-13)11-19-17(22)10-9-16-20-14-3-1-2-4-15(14)21-16/h1-8H,9-11H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3173 kcal/mol

Physical Properties
Molecular Weight: 313.788 g/mol	logS: -4.22811	SlogP: 3.73167	Reactive groups: 0

Topological Properties
Globularity: 0.0480408	Sterimol/B1: 3.28005	Sterimol/B2: 3.71337	Sterimol/B3: 4.2671
Sterimol/B4: 4.74781	Sterimol/L: 19.3232

Surface and Volume Properties
Accessible surface: 590.178	Positive charged surface: 329.607	Negative charged surface: 260.57	Volume: 295.625
Hydrophobic surface: 494.076	Hydrophilic surface: 96.102

Pharmacophoric Properties
Hydrogen bond donors: 3	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.