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PUBCHEM-ZINC05010715

 MMsINC code: MMs03189052
Type: Neutral
Formula: C10H12ClN5O3
SMILES:   ClCC1OC(n2ncc3c2ncnc3N)C(O)C1O
InChI:   InChI=1/C10H12ClN5O3/c11-1-5-6(17)7(18)10(19-5)16-9-4(2-15-16)8(12)13-3-14-9/h2-3,5-7,10,17-18H,1H2,(H2,12,13,14)/t5-,6+,7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.691 g/mol  logS: -1.79352  SlogP: -0.638  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105429  Sterimol/B1: 3.00065  Sterimol/B2: 3.31628  Sterimol/B3: 4.50339
  Sterimol/B4: 5.67554  Sterimol/L: 12.9252 
 
 Surface and Volume Properties
  Accessible surface: 463.587  Positive charged surface: 314.705  Negative charged surface: 143.322  Volume: 233.25
  Hydrophobic surface: 165.1  Hydrophilic surface: 298.487
 
 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


MMs03189053
PUBCHEM-ZINC05010715