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IFLAB-ZINC04160021

 MMsINC code: MMs02023015
Type: Neutral
Formula: C8H11N3O6
SMILES:   O1CC(O)C(O)C(O)C1N1N=CC(=O)NC1=O
InChI:   InChI=1/C8H11N3O6/c12-3-2-17-7(6(15)5(3)14)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=80.2976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.191 g/mol  logS: 0.16168  SlogP: -3.037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147747  Sterimol/B1: 2.44301  Sterimol/B2: 2.88237  Sterimol/B3: 3.9424
  Sterimol/B4: 5.27224  Sterimol/L: 12.2438 
 
 Surface and Volume Properties
  Accessible surface: 400.709  Positive charged surface: 293.971  Negative charged surface: 106.738  Volume: 189.625
  Hydrophobic surface: 128.248  Hydrophilic surface: 272.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: no related molecules available.