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PUBCHEM-ZINC02047742

 MMsINC code: MMs02865544
Type: Neutral
Formula: C8H10N6O4
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)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=63.3291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.206 g/mol  logS: -0.20182  SlogP: -1.11573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065866  Sterimol/B1: 2.87844  Sterimol/B2: 3.32513  Sterimol/B3: 4.24217
  Sterimol/B4: 5.8805  Sterimol/L: 12.721 
 
 Surface and Volume Properties
  Accessible surface: 434.239  Positive charged surface: 268.372  Negative charged surface: 165.867  Volume: 204.125
  Hydrophobic surface: 159.02  Hydrophilic surface: 275.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02865545
PUBCHEM-ZINC02047742