MMsINC Database Search


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MMsINC code: MMs00110974

Type: Neutral
Formula: C₁₃H₁₂ClN₃O

SMILES:

Clc1cc(NC(=O)NCc2cccnc2)ccc1

InChI:

InChI=1/C13H12ClN3O/c14-11-4-1-5-12(7-11)17-13(18)16-9-10-3-2-6-15-8-10/h1-8H,9H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8139 kcal/mol

Physical Properties
Molecular Weight: 261.712 g/mol	logS: -2.67224	SlogP: 3.3231	Reactive groups: 0

Topological Properties
Globularity: 0.0425234	Sterimol/B1: 2.51243	Sterimol/B2: 3.32364	Sterimol/B3: 3.44064
Sterimol/B4: 5.62927	Sterimol/L: 16.4688

Surface and Volume Properties
Accessible surface: 495.146	Positive charged surface: 287.98	Negative charged surface: 207.166	Volume: 238.375
Hydrophobic surface: 408.735	Hydrophilic surface: 86.411

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.