PUBCHEM-ZINC05605883

MMsINC code: MMs03322769

• Type: Neutral
• Formula: C₁₁H₁₃ClN₅O₄-
• SMILES: Clc1nc(NN)c2ncn(c2c1)C1OC(CO)C(O)C1[O-]
• InChI: InChI=1/C11H13ClN5O4/c12-6-1-4-7(10(15-6)16-13)14-3-17(4)11-9(20)8(19)5(2-18)21-11/h1,3,5,8-9,11,18-19H,2,13H2,(H,15,16)/q-1/t5-,8+,9-,11+/m0/s1

Potential Energy
Epot(MMFF94)=80.7723 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.709 g/mol
• logS: -1.13418
• SlogP: -0.4845
• Reactive groups: 0

Topological Properties

• Globularity: 0.0932617
• Sterimol/B1: 3.53912
• Sterimol/B2: 3.78666
• Sterimol/B3: 4.45338
• Sterimol/B4: 5.46881
• Sterimol/L: 14.7432

Surface and Volume Properties

• Accessible surface: 491.687
• Positive charged surface: 282.292
• Negative charged surface: 209.395
• Volume: 253
• Hydrophobic surface: 228.369
• Hydrophilic surface: 263.318

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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