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PUBCHEM-ZINC05117703

 MMsINC code: MMs03205269
Type: Neutral
Formula: C10H12N4O5
SMILES:   O1C(CO)C(O)CC1n1c2N=C(OC(=O)c2nc1)N
InChI:   InChI=1/C10H12N4O5/c11-10-13-8-7(9(17)19-10)12-3-14(8)6-1-4(16)5(2-15)18-6/h3-6,15-16H,1-2H2,(H2,11,13)/t4-,5+,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.229 g/mol  logS: -1.62578  SlogP: -1.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118739  Sterimol/B1: 2.21353  Sterimol/B2: 3.43355  Sterimol/B3: 4.08706
  Sterimol/B4: 6.21966  Sterimol/L: 12.9459 
 
 Surface and Volume Properties
  Accessible surface: 461.588  Positive charged surface: 326.301  Negative charged surface: 135.286  Volume: 218.25
  Hydrophobic surface: 172.47  Hydrophilic surface: 289.118
 
 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.