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LOPAC-ZINC03995998

 MMsINC code: MMs02126165
Type: Neutral
Formula: C15H20ClN5O4
SMILES:   Clc1nc(NC2CCCC2)c2ncn(c2n1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.809 g/mol  logS: -3.33021  SlogP: 0.5412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.044183  Sterimol/B1: 3.39277  Sterimol/B2: 3.45023  Sterimol/B3: 3.45422
  Sterimol/B4: 7.51332  Sterimol/L: 17.1839 
 
 Surface and Volume Properties
  Accessible surface: 608.171  Positive charged surface: 423.602  Negative charged surface: 184.569  Volume: 319.5
  Hydrophobic surface: 404.355  Hydrophilic surface: 203.816
 
 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


MMs02126166
LOPAC-ZINC03995998