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PUBCHEM-ZINC06584952

 MMsINC code: MMs03809592
Type: Neutral
Formula: C7H13N5
SMILES:   n1c(NCCCN)ccnc1N
InChI:   InChI=1/C7H13N5/c8-3-1-4-10-6-2-5-11-7(9)12-6/h2,5H,1,3-4,8H2,(H3,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-28.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.216 g/mol  logS: -0.61121  SlogP: -0.1805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196515  Sterimol/B1: 2.32585  Sterimol/B2: 2.50124  Sterimol/B3: 3.03869
  Sterimol/B4: 4.79057  Sterimol/L: 13.8771 
 
 Surface and Volume Properties
  Accessible surface: 385.951  Positive charged surface: 316.716  Negative charged surface: 69.2346  Volume: 168.375
  Hydrophobic surface: 178.267  Hydrophilic surface: 207.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03809593
PUBCHEM-ZINC06584952