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PUBCHEM-ZINC04830737

 MMsINC code: MMs03176798
Type: Neutral
Formula: C11H15N5O5
SMILES:   O1C(CO)C(O)C(O)C1N1c2ncnc(N)c2N(C)C1=O
InChI:   InChI=1/C11H15N5O5/c1-15-5-8(12)13-3-14-9(5)16(11(15)20)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,13,14)/t4-,6+,7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.271 g/mol  logS: -0.20542  SlogP: -2.126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811367  Sterimol/B1: 3.13306  Sterimol/B2: 3.22582  Sterimol/B3: 3.62449
  Sterimol/B4: 6.6254  Sterimol/L: 11.7928 
 
 Surface and Volume Properties
  Accessible surface: 463.652  Positive charged surface: 373.609  Negative charged surface: 90.0431  Volume: 247.125
  Hydrophobic surface: 187.566  Hydrophilic surface: 276.086
 
 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: no related molecules available.