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PUBCHEM-ZINC05975208

 MMsINC code: MMs03470869
Type: Neutral
Formula: C11H16N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2NC=NCC(O)c2nc1
InChI:   InChI=1/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6+,8+,9+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.272 g/mol  logS: -0.02488  SlogP: -1.8272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691621  Sterimol/B1: 2.13873  Sterimol/B2: 2.89082  Sterimol/B3: 3.50051
  Sterimol/B4: 6.1352  Sterimol/L: 13.7071 
 
 Surface and Volume Properties
  Accessible surface: 476.875  Positive charged surface: 379.324  Negative charged surface: 97.5509  Volume: 243.375
  Hydrophobic surface: 221.474  Hydrophilic surface: 255.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03470870
PUBCHEM-ZINC05975208