MMsINC Database Search


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MMsINC code: MMs02696809

Type: Neutral
Formula: C₁₇H₁₈ClN₃O

SMILES:

Clc1ccccc1Cn1c2c(nc1NCC(O)C)cccc2

InChI:

InChI=1/C17H18ClN3O/c1-12(22)10-19-17-20-15-8-4-5-9-16(15)21(17)11-13-6-2-3-7-14(13)18/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)=65.1889 kcal/mol

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

Topological Properties
Globularity: 0.0939107	Sterimol/B1: 2.9588	Sterimol/B2: 4.02024	Sterimol/B3: 4.21868
Sterimol/B4: 7.83142	Sterimol/L: 14.285

Surface and Volume Properties
Accessible surface: 542.121	Positive charged surface: 324.929	Negative charged surface: 217.192	Volume: 300.625
Hydrophobic surface: 440.399	Hydrophilic surface: 101.722

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.