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PUBCHEM-ZINC05163028

 MMsINC code: MMs03218570
Type: Neutral
Formula: C11H13N5O4
SMILES:   O1C2C1(CO)C(O)C(n1c3ncnc(N)c3nc1)C2O
InChI:   InChI=1/C11H13N5O4/c12-9-4-10(14-2-13-9)16(3-15-4)5-6(18)8-11(1-17,20-8)7(5)19/h2-3,5-8,17-19H,1H2,(H2,12,13,14)/t5-,6-,7+,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.256 g/mol  logS: -1.23079  SlogP: -2.0896  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137597  Sterimol/B1: 2.43451  Sterimol/B2: 4.00055  Sterimol/B3: 4.51084
  Sterimol/B4: 5.51681  Sterimol/L: 13.9953 
 
 Surface and Volume Properties
  Accessible surface: 465.503  Positive charged surface: 335.955  Negative charged surface: 129.548  Volume: 236
  Hydrophobic surface: 152.318  Hydrophilic surface: 313.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.