MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03256123

Type: Neutral
Formula: C₁₀H₁₂ClN₅O₃

SMILES:

Clc1nc2c(ncnc2N)n1C1OC(CO)C(O)C1

InChI:

InChI=1/C10H12ClN5O3/c11-10-15-7-8(12)13-3-14-9(7)16(10)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3458 kcal/mol

Physical Properties
Molecular Weight: 285.691 g/mol	logS: -2.70302	SlogP: -0.2019	Reactive groups: 0

Topological Properties
Globularity: 0.129906	Sterimol/B1: 2.53365	Sterimol/B2: 2.86538	Sterimol/B3: 4.51171
Sterimol/B4: 7.08736	Sterimol/L: 12.5586

Surface and Volume Properties
Accessible surface: 457.503	Positive charged surface: 313.711	Negative charged surface: 143.793	Volume: 232.625
Hydrophobic surface: 203.851	Hydrophilic surface: 253.652

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.