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PUBCHEM-ZINC06524312

 MMsINC code: MMs03782399
Type: Neutral
Formula: C11H13ClN4O3
SMILES:   Clc1nc2n(cnc2c(N)c1)C1OC(CO)C(O)C1
InChI:   InChI=1/C11H13ClN4O3/c12-8-1-5(13)10-11(15-8)16(4-14-10)9-2-6(18)7(3-17)19-9/h1,4,6-7,9,17-18H,2-3H2,(H2,13,15)/t6-,7+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.703 g/mol  logS: -2.41284  SlogP: 0.4031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07118  Sterimol/B1: 3.02723  Sterimol/B2: 3.53867  Sterimol/B3: 4.37926
  Sterimol/B4: 4.54107  Sterimol/L: 13.6254 
 
 Surface and Volume Properties
  Accessible surface: 484.768  Positive charged surface: 315.589  Negative charged surface: 169.179  Volume: 239.375
  Hydrophobic surface: 275.124  Hydrophilic surface: 209.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.