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CHEMBLOCK-ZINC03115831

 MMsINC code: MMs00536759
Type: Neutral
Formula: C5H9N5
SMILES:   n1c(N)c(N)cc(N)c1N
InChI:   InChI=1/C5H9N5/c6-2-1-3(7)5(9)10-4(2)8/h1H,6-7H2,(H4,8,9,10)

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Potential Energy
Epot(MMFF94)=53.1681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.162 g/mol  logS: 0.36722  SlogP: -0.5896  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.3087e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0982  Sterimol/B3: 2.56475
  Sterimol/B4: 5.10534  Sterimol/L: 9.12279 
 
 Surface and Volume Properties
  Accessible surface: 306.299  Positive charged surface: 231.636  Negative charged surface: 74.6632  Volume: 128.125
  Hydrophobic surface: 49.143  Hydrophilic surface: 257.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 1  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


MMs00536760
CHEMBLOCK-ZINC03115831