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PUBCHEM-ZINC05163034

 MMsINC code: MMs03218578
Type: Neutral
Formula: C10H11N5O5
SMILES:   O1C(C(O)=O)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.228 g/mol  logS: -1.16106  SlogP: -1.7922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506701  Sterimol/B1: 2.50588  Sterimol/B2: 2.56447  Sterimol/B3: 3.59508
  Sterimol/B4: 6.09442  Sterimol/L: 14.4182 
 
 Surface and Volume Properties
  Accessible surface: 457.944  Positive charged surface: 337.226  Negative charged surface: 120.718  Volume: 224
  Hydrophobic surface: 121.641  Hydrophilic surface: 336.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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


MMs03218579
PUBCHEM-ZINC05163034