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PUBCHEM-ZINC03705706

 MMsINC code: MMs03051478
Type: Neutral
Formula: C9H14N4
SMILES:   n1c(c2CCNc2nc1N)CCC
InChI:   InChI=1/C9H14N4/c1-2-3-7-6-4-5-11-8(6)13-9(10)12-7/h2-5H2,1H3,(H3,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-12.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.239 g/mol  logS: -1.93233  SlogP: 0.97924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815161  Sterimol/B1: 2.43385  Sterimol/B2: 3.07043  Sterimol/B3: 4.33527
  Sterimol/B4: 5.65455  Sterimol/L: 11.0201 
 
 Surface and Volume Properties
  Accessible surface: 392.397  Positive charged surface: 310.507  Negative charged surface: 81.8901  Volume: 181.625
  Hydrophobic surface: 205.962  Hydrophilic surface: 186.435
 
 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.