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PUBCHEM-ZINC04830802

 MMsINC code: MMs03176829
Type: Neutral
Formula: C13H19N5O5
SMILES:   O1C(C(O)CO)C(CCO)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C13H19N5O5/c14-11-8-12(16-4-15-11)18(5-17-8)13-9(22)6(1-2-19)10(23-13)7(21)3-20/h4-7,9-10,13,19-22H,1-3H2,(H2,14,15,16)/t6-,7+,9-,10+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.325 g/mol  logS: -1.03824  SlogP: -1.8859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157173  Sterimol/B1: 2.38253  Sterimol/B2: 5.25302  Sterimol/B3: 5.31093
  Sterimol/B4: 5.62624  Sterimol/L: 14.3808 
 
 Surface and Volume Properties
  Accessible surface: 533.663  Positive charged surface: 416.774  Negative charged surface: 116.889  Volume: 279.625
  Hydrophobic surface: 214.065  Hydrophilic surface: 319.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.