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PUBCHEM-ZINC06494173

 MMsINC code: MMs03767059
Type: Neutral
Formula: C9H11N5O3
SMILES:   OC(C(NC1=NC=NC2=NC=NC12)C(O)=O)C
InChI:   InChI=1/C9H11N5O3/c1-4(15)5(9(16)17)14-8-6-7(11-2-10-6)12-3-13-8/h2-6,15H,1H3,(H,16,17)(H,10,11,12,13,14)/t4-,5+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=60.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.219 g/mol  logS: -1.51487  SlogP: -1.3406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238587  Sterimol/B1: 2.49154  Sterimol/B2: 3.01373  Sterimol/B3: 4.65174
  Sterimol/B4: 5.18686  Sterimol/L: 11.7973 
 
 Surface and Volume Properties
  Accessible surface: 402.441  Positive charged surface: 272.023  Negative charged surface: 130.418  Volume: 201.625
  Hydrophobic surface: 125.479  Hydrophilic surface: 276.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03767060
PUBCHEM-ZINC06494173