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PUBCHEM-ZINC04877289

 MMsINC code: MMs03180967
Type: Neutral
Formula: C9H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1cnc(C(=O)N)c1N
InChI:   InChI=1/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5+,6+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.234 g/mol  logS: 0.11512  SlogP: -2.7288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102669  Sterimol/B1: 2.37992  Sterimol/B2: 3.43054  Sterimol/B3: 3.63105
  Sterimol/B4: 5.21194  Sterimol/L: 13.7321 
 
 Surface and Volume Properties
  Accessible surface: 443.864  Positive charged surface: 334.641  Negative charged surface: 109.223  Volume: 216.625
  Hydrophobic surface: 152.519  Hydrophilic surface: 291.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03180968
PUBCHEM-ZINC04877289