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PUBCHEM-ZINC05117713

 MMsINC code: MMs03205281
Type: Neutral
Formula: C10H12ClN5O3
SMILES:   ClCC1OC(C(O)C1O)c1[nH]nc2c1ncnc2N
InChI:   InChI=1/C10H12ClN5O3/c11-1-3-7(17)8(18)9(19-3)5-4-6(16-15-5)10(12)14-2-13-4/h2-3,7-9,17-18H,1H2,(H,15,16)(H2,12,13,14)/t3-,7-,8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=81.3723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.691 g/mol  logS: -1.34956  SlogP: -0.5689  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0698906  Sterimol/B1: 2.58412  Sterimol/B2: 3.28508  Sterimol/B3: 3.77947
  Sterimol/B4: 5.95425  Sterimol/L: 13.8046 
 
 Surface and Volume Properties
  Accessible surface: 462.785  Positive charged surface: 302.213  Negative charged surface: 160.572  Volume: 233.75
  Hydrophobic surface: 109.198  Hydrophilic surface: 353.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.