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PUBCHEM-ZINC04774229

 MMsINC code: MMs03169227
Type: Neutral
Formula: C10H13N5O3
SMILES:   O1CC(n2c3ncnc(N)c3nc2)C(O)C1CO
InChI:   InChI=1/C10H13N5O3/c11-9-7-10(13-3-12-9)15(4-14-7)5-2-18-6(1-16)8(5)17/h3-6,8,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.246 g/mol  logS: -1.28449  SlogP: -1.2029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101476  Sterimol/B1: 2.41021  Sterimol/B2: 2.87165  Sterimol/B3: 4.34028
  Sterimol/B4: 5.88585  Sterimol/L: 12.6544 
 
 Surface and Volume Properties
  Accessible surface: 439.839  Positive charged surface: 341.058  Negative charged surface: 98.7801  Volume: 216.375
  Hydrophobic surface: 170.835  Hydrophilic surface: 269.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.