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PUBCHEM-ZINC02047742

 MMsINC code: MMs02865545
Type: Ionized
Formula: C8H9N6O4-
SMILES:   o1nc(O)c(CC(N)C(=O)[O-])c1-c1nn(nn1)C
InChI:   InChI=1/C8H10N6O4/c1-14-11-6(10-13-14)5-3(7(15)12-18-5)2-4(9)8(16)17/h4H,2,9H2,1H3,(H,12,15)(H,16,17)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=30.4504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.198 g/mol  logS: -0.46227  SlogP: -2.45043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761722  Sterimol/B1: 3.1991  Sterimol/B2: 3.20968  Sterimol/B3: 4.87279
  Sterimol/B4: 5.54659  Sterimol/L: 11.8945 
 
 Surface and Volume Properties
  Accessible surface: 426.981  Positive charged surface: 237.817  Negative charged surface: 189.164  Volume: 204.125
  Hydrophobic surface: 160.265  Hydrophilic surface: 266.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs02865544
PUBCHEM-ZINC02047742