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NCID-ZINC01590195

 MMsINC code: MMs02245218
Type: Neutral
Formula: C11H15ClN4O4
SMILES:   ClC1C(O)C(OC1n1c2N=CNCC(O)c2nc1)CO
InChI:   InChI=1/C11H15ClN4O4/c12-7-9(19)6(2-17)20-11(7)16-4-15-8-5(18)1-13-3-14-10(8)16/h3-7,9,11,17-19H,1-2H2,(H,13,14)/t5-,6+,7+,9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.718 g/mol  logS: -0.9927  SlogP: -0.3516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613216  Sterimol/B1: 2.66024  Sterimol/B2: 3.14804  Sterimol/B3: 3.85636
  Sterimol/B4: 5.88357  Sterimol/L: 13.4824 
 
 Surface and Volume Properties
  Accessible surface: 478.28  Positive charged surface: 354.739  Negative charged surface: 123.541  Volume: 248.125
  Hydrophobic surface: 201.502  Hydrophilic surface: 276.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.