MMsINC Database Search


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MMsINC code: MMs02697187

Type: Neutral
Formula: C₁₅H₁₄ClN₃

SMILES:

Clc1ccccc1Nc1nc2c(n1CC)cccc2

InChI:

InChI=1/C15H14ClN3/c1-2-19-14-10-6-5-9-13(14)18-15(19)17-12-8-4-3-7-11(12)16/h3-10H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0244 kcal/mol

Physical Properties
Molecular Weight: 271.751 g/mol	logS: -4.98215	SlogP: 4.7196	Reactive groups: 0

Topological Properties
Globularity: 0.0360396	Sterimol/B1: 2.03462	Sterimol/B2: 2.55347	Sterimol/B3: 3.91971
Sterimol/B4: 7.88481	Sterimol/L: 14.0318

Surface and Volume Properties
Accessible surface: 490.377	Positive charged surface: 263.557	Negative charged surface: 226.82	Volume: 259.875
Hydrophobic surface: 446.189	Hydrophilic surface: 44.188

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