MMsINC Database Search


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MMsINC code: MMs02696902

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6679 kcal/mol

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

Topological Properties
Globularity: 0.108477	Sterimol/B1: 3.41085	Sterimol/B2: 4.367	Sterimol/B3: 5.67473
Sterimol/B4: 7.62273	Sterimol/L: 13.8717

Surface and Volume Properties
Accessible surface: 563.382	Positive charged surface: 307.52	Negative charged surface: 255.862	Volume: 303.5
Hydrophobic surface: 453.564	Hydrophilic surface: 109.818

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.