MMsINC Database Search


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MMsINC code: MMs02438414

Type: Neutral
Formula: C₁₀H₁₅ClN₄O₃

SMILES:

Clc1ncnc(NC2CC(CO)C(O)C2O)c1N

InChI:

InChI=1/C10H15ClN4O3/c11-9-6(12)10(14-3-13-9)15-5-1-4(2-16)7(17)8(5)18/h3-5,7-8,16-18H,1-2,12H2,(H,13,14,15)/t4-,5+,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5837 kcal/mol

Physical Properties
Molecular Weight: 274.708 g/mol	logS: -0.98121	SlogP: -0.7733	Reactive groups: 0

Topological Properties
Globularity: 0.0832291	Sterimol/B1: 2.2096	Sterimol/B2: 2.56478	Sterimol/B3: 4.17842
Sterimol/B4: 5.70279	Sterimol/L: 14.4351

Surface and Volume Properties
Accessible surface: 464.624	Positive charged surface: 326.52	Negative charged surface: 138.103	Volume: 231.875
Hydrophobic surface: 229.661	Hydrophilic surface: 234.963

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.