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PUBCHEM-ZINC06021123

 MMsINC code: MMs03496355
Type: Neutral
Formula: C9H15N5O4
SMILES:   OC12NC(CN=C1NC(=NC2=O)N)C(O)C(O)C
InChI:   InChI=1/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4-,5-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.25 g/mol  logS: -0.51465  SlogP: -3.7685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099805  Sterimol/B1: 3.24332  Sterimol/B2: 3.7184  Sterimol/B3: 3.75998
  Sterimol/B4: 4.88796  Sterimol/L: 13.6932 
 
 Surface and Volume Properties
  Accessible surface: 437.988  Positive charged surface: 298.775  Negative charged surface: 139.213  Volume: 216.75
  Hydrophobic surface: 123.141  Hydrophilic surface: 314.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.