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CHEMBLOCK-ZINC04086020

 MMsINC code: MMs00542109
Type: Neutral
Formula: C10H11ClN4O4
SMILES:   ClCC1OC(n2c3N=CNC(=O)c3nc2)C(O)C1O
InChI:   InChI=1/C10H11ClN4O4/c11-1-4-6(16)7(17)10(19-4)15-3-14-5-8(15)12-2-13-9(5)18/h2-4,6-7,10,16-17H,1H2,(H,12,13,18)/t4-,6+,7+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.675 g/mol  logS: -1.58255  SlogP: -0.7602  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0659417  Sterimol/B1: 2.98504  Sterimol/B2: 3.4283  Sterimol/B3: 3.62732
  Sterimol/B4: 5.85669  Sterimol/L: 12.6941 
 
 Surface and Volume Properties
  Accessible surface: 446.052  Positive charged surface: 269.136  Negative charged surface: 176.917  Volume: 226.125
  Hydrophobic surface: 147.335  Hydrophilic surface: 298.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00542110
CHEMBLOCK-ZINC04086020