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CHEMBRIDGE-ZINC03912483

 MMsINC code: MMs00757589
Type: Neutral
Formula: C8H13N5O2
SMILES:   O=[N+]([O-])c1c(ncnc1N)NCC(C)C
InChI:   InChI=1/C8H13N5O2/c1-5(2)3-10-8-6(13(14)15)7(9)11-4-12-8/h4-5H,3H2,1-2H3,(H3,9,10,11,12)

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Potential Energy
Epot(MMFF94)=26.9262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.225 g/mol  logS: -1.94858  SlogP: 1.0349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557695  Sterimol/B1: 2.41341  Sterimol/B2: 3.18371  Sterimol/B3: 4.09929
  Sterimol/B4: 6.04546  Sterimol/L: 13.0251 
 
 Surface and Volume Properties
  Accessible surface: 417.555  Positive charged surface: 273.63  Negative charged surface: 143.925  Volume: 193.125
  Hydrophobic surface: 165.659  Hydrophilic surface: 251.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.