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MMsINC code: MMs02401825

Type: Ionized
Formula: C₁₁H₁₂ClN₄O₅-

SMILES:

Clc1nc(OC)c2ncn(c2n1)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C11H12ClN4O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-18H,2H2,1H3/q-1/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1072 kcal/mol

Physical Properties
Molecular Weight: 315.693 g/mol	logS: -2.69973	SlogP: -0.3665	Reactive groups: 1

Topological Properties
Globularity: 0.0801844	Sterimol/B1: 3.02878	Sterimol/B2: 3.59194	Sterimol/B3: 3.8388
Sterimol/B4: 5.87104	Sterimol/L: 15.0446

Surface and Volume Properties
Accessible surface: 500.696	Positive charged surface: 305.858	Negative charged surface: 194.838	Volume: 251.5
Hydrophobic surface: 316.405	Hydrophilic surface: 184.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	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

search links for this molecule:

Parent related molecule:

MMs02401824
NCID-ZINC04769095