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PUBCHEM-ZINC04772208

 MMsINC code: MMs03168715
Type: Neutral
Formula: C9H14N4O5
SMILES:   O1CC(O)C(O)C(O)C1n1cnc(C(=O)N)c1N
InChI:   InChI=1/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(14)1-18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.234 g/mol  logS: 0.11512  SlogP: -2.7288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107577  Sterimol/B1: 2.35968  Sterimol/B2: 3.69578  Sterimol/B3: 3.8052
  Sterimol/B4: 5.35943  Sterimol/L: 13.4921 
 
 Surface and Volume Properties
  Accessible surface: 432.225  Positive charged surface: 332.294  Negative charged surface: 99.9305  Volume: 214.5
  Hydrophobic surface: 153.912  Hydrophilic surface: 278.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.