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MMsINC code: MMs02297723

Type: Neutral
Formula: C₁₂H₁₄ClN₇O₂

SMILES:

Clc1nc(nc(n1)NC(CC)CO)NC(=O)c1nccnc1

InChI:

InChI=1/C12H14ClN7O2/c1-2-7(6-21)16-11-18-10(13)19-12(20-11)17-9(22)8-5-14-3-4-15-8/h3-5,7,21H,2,6H2,1H3,(H2,16,17,18,19,20,22)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.12784 kcal/mol

Physical Properties
Molecular Weight: 323.744 g/mol	logS: -2.71924	SlogP: 0.7501	Reactive groups: 0

Topological Properties
Globularity: 0.0357751	Sterimol/B1: 2.41719	Sterimol/B2: 4.26306	Sterimol/B3: 4.45919
Sterimol/B4: 5.95333	Sterimol/L: 16.817

Surface and Volume Properties
Accessible surface: 552.594	Positive charged surface: 388.786	Negative charged surface: 163.809	Volume: 277.125
Hydrophobic surface: 339.763	Hydrophilic surface: 212.831

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.