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NCID-ZINC01666086

 MMsINC code: MMs02302237
Type: Neutral
Formula: C8H13N7
SMILES:   n1c(N)c2nnn(c2nc1N)CCCC
InChI:   InChI=1/C8H13N7/c1-2-3-4-15-7-5(13-14-15)6(9)11-8(10)12-7/h2-4H2,1H3,(H4,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-0.332189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.241 g/mol  logS: -2.11699  SlogP: 0.4522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673775  Sterimol/B1: 2.10766  Sterimol/B2: 4.14307  Sterimol/B3: 4.47527
  Sterimol/B4: 4.6878  Sterimol/L: 13.5262 
 
 Surface and Volume Properties
  Accessible surface: 427.299  Positive charged surface: 309.25  Negative charged surface: 118.049  Volume: 192.75
  Hydrophobic surface: 168.899  Hydrophilic surface: 258.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.