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PUBCHEM-ZINC02034771

 MMsINC code: MMs02860736
Type: Neutral
Formula: C6H11N5
SMILES:   n1c(nc(nc1NCC)N)C
InChI:   InChI=1/C6H11N5/c1-3-8-6-10-4(2)9-5(7)11-6/h3H2,1-2H3,(H3,7,8,9,10,11)

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Potential Energy
Epot(MMFF94)=-60.1353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.189 g/mol  logS: -1.49052  SlogP: 0.19402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291253  Sterimol/B1: 2.37521  Sterimol/B2: 2.51248  Sterimol/B3: 3.60889
  Sterimol/B4: 5.25807  Sterimol/L: 11.7784 
 
 Surface and Volume Properties
  Accessible surface: 366.366  Positive charged surface: 279.971  Negative charged surface: 86.3952  Volume: 151.5
  Hydrophobic surface: 181.954  Hydrophilic surface: 184.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.