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NCID-ZINC04430693

 MMsINC code: MMs02388361
Type: Neutral
Formula: C7H11N5O3
SMILES:   O=C1NC(=NC(NCCO)=C1NC=O)N
InChI:   InChI=1/C7H11N5O3/c8-7-11-5(9-1-2-13)4(10-3-14)6(15)12-7/h3,13H,1-2H2,(H,10,14)(H4,8,9,11,12,15)

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Potential Energy
Epot(MMFF94)=17.8413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.197 g/mol  logS: -0.66737  SlogP: -3.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565287  Sterimol/B1: 2.86847  Sterimol/B2: 2.99473  Sterimol/B3: 3.79466
  Sterimol/B4: 6.77243  Sterimol/L: 11.2381 
 
 Surface and Volume Properties
  Accessible surface: 408.186  Positive charged surface: 317.892  Negative charged surface: 90.2942  Volume: 180.125
  Hydrophobic surface: 111.013  Hydrophilic surface: 297.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.