MMsINC Database Search


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MMsINC code: MMs00143047

Type: Neutral
Formula: C₁₇H₁₈ClN₅O₃

SMILES:

Clc1ccccc1Cn1c2c(nc1N1CCOCC1)N(C)C(=O)NC2=O

InChI:

InChI=1/C17H18ClN5O3/c1-21-14-13(15(24)20-17(21)25)23(10-11-4-2-3-5-12(11)18)16(19-14)22-6-8-26-9-7-22/h2-5H,6-10H2,1H3,(H,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1164 kcal/mol

Physical Properties
Molecular Weight: 375.816 g/mol	logS: -4.11714	SlogP: 1.9874	Reactive groups: 0

Topological Properties
Globularity: 0.203801	Sterimol/B1: 2.31265	Sterimol/B2: 2.45181	Sterimol/B3: 4.83884
Sterimol/B4: 9.81653	Sterimol/L: 12.8863

Surface and Volume Properties
Accessible surface: 548.571	Positive charged surface: 389.101	Negative charged surface: 159.47	Volume: 326.25
Hydrophobic surface: 395.132	Hydrophilic surface: 153.439

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.