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PUBCHEM-ZINC05486687

 MMsINC code: MMs03283295
Type: Neutral
Formula: C10H12ClN5O4
SMILES:   Clc1nc2c(ncnc2N)n1C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H12ClN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5+,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.69 g/mol  logS: -2.29871  SlogP: -1.2311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102738  Sterimol/B1: 2.60683  Sterimol/B2: 3.31614  Sterimol/B3: 3.47901
  Sterimol/B4: 8.10608  Sterimol/L: 12.1414 
 
 Surface and Volume Properties
  Accessible surface: 452.885  Positive charged surface: 312.449  Negative charged surface: 140.436  Volume: 235.875
  Hydrophobic surface: 174.93  Hydrophilic surface: 277.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03283296
PUBCHEM-ZINC05486687