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PUBCHEM-ZINC04878196

 MMsINC code: MMs03181138
Type: Neutral
Formula: C9H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1cnc(N)c1C(=O)N
InChI:   InChI=1/C9H14N4O5/c10-7-4(8(11)17)13(2-12-7)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)=46.185 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: 0.142901  Sterimol/B1: 2.20767  Sterimol/B2: 3.18116  Sterimol/B3: 4.03116
  Sterimol/B4: 6.11073  Sterimol/L: 12.445 
 
 Surface and Volume Properties
  Accessible surface: 446.787  Positive charged surface: 329.943  Negative charged surface: 116.844  Volume: 214.875
  Hydrophobic surface: 125.754  Hydrophilic surface: 321.033
 
 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


MMs03181139
PUBCHEM-ZINC04878196