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PUBCHEM-ZINC05116832

 MMsINC code: MMs03204495
Type: Neutral
Formula: C8H8N4O4
SMILES:   O1C(C#N)C(O)CC1N1N=CC(=O)NC1=O
InChI:   InChI=1/C8H8N4O4/c9-2-5-4(13)1-7(16-5)12-8(15)11-6(14)3-10-12/h3-5,7,13H,1H2,(H,11,14,15)/t4-,5+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=39.4262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.176 g/mol  logS: -0.82254  SlogP: -1.47652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143575  Sterimol/B1: 2.54991  Sterimol/B2: 3.40846  Sterimol/B3: 4.58541
  Sterimol/B4: 5.65498  Sterimol/L: 12.0482 
 
 Surface and Volume Properties
  Accessible surface: 395.111  Positive charged surface: 234.911  Negative charged surface: 160.2  Volume: 181.625
  Hydrophobic surface: 103.489  Hydrophilic surface: 291.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.