MMsINC Database Search


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MMsINC code: MMs02696903

Type: Neutral
Formula: C₁₇H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1NCC(O)C)cccc2

InChI:

InChI=1/C17H18ClN3O/c1-12(22)10-19-17-20-15-4-2-3-5-16(15)21(17)11-13-6-8-14(18)9-7-13/h2-9,12,22H,10-11H2,1H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1525 kcal/mol

Physical Properties
Molecular Weight: 315.804 g/mol	logS: -4.72365	SlogP: 3.7971	Reactive groups: 0

Topological Properties
Globularity: 0.100345	Sterimol/B1: 3.80594	Sterimol/B2: 3.98069	Sterimol/B3: 5.07232
Sterimol/B4: 8.13929	Sterimol/L: 14.0744

Surface and Volume Properties
Accessible surface: 554.202	Positive charged surface: 311.221	Negative charged surface: 242.981	Volume: 302.25
Hydrophobic surface: 451.079	Hydrophilic surface: 103.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.