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MMsINC code: MMs02401826

Type: Neutral
Formula: C₁₁H₁₃ClN₄O₅

SMILES:

Clc1nc(OC)c2ncn(c2n1)C1OC(CO)C(O)C1O

InChI:

InChI=1/C11H13ClN4O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3/t4-,6+,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6769 kcal/mol

Physical Properties
Molecular Weight: 316.701 g/mol	logS: -2.62821	SlogP: -0.8047	Reactive groups: 1

Topological Properties
Globularity: 0.0608275	Sterimol/B1: 2.82535	Sterimol/B2: 3.22056	Sterimol/B3: 3.89773
Sterimol/B4: 6.12906	Sterimol/L: 14.9948

Surface and Volume Properties
Accessible surface: 516.174	Positive charged surface: 351.06	Negative charged surface: 165.115	Volume: 255
Hydrophobic surface: 305.709	Hydrophilic surface: 210.465

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

MMs02401827
NCID-ZINC04769096