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MMsINC code: MMs02416260

Type: Ionized
Formula: C₁₁H₁₃ClN₅O₄-

SMILES:

Clc1nc(N)c2ncn(c2n1)C1OC(CCO)C(O)C1[O-]

InChI:

InChI=1/C11H13ClN5O4/c12-11-15-8(13)5-9(16-11)17(3-14-5)10-7(20)6(19)4(21-10)1-2-18/h3-4,6-7,10,18-19H,1-2H2,(H2,13,15,16)/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)=43.3912 kcal/mol

Physical Properties
Molecular Weight: 314.709 g/mol	logS: -2.572	SlogP: -0.4028	Reactive groups: 1

Topological Properties
Globularity: 0.0896361	Sterimol/B1: 3.56534	Sterimol/B2: 3.59343	Sterimol/B3: 4.04777
Sterimol/B4: 5.94869	Sterimol/L: 13.1131

Surface and Volume Properties
Accessible surface: 496.123	Positive charged surface: 292.587	Negative charged surface: 203.536	Volume: 253
Hydrophobic surface: 243.257	Hydrophilic surface: 252.866

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02416259
NCID-ZINC04919306