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CHEMBLOCK-ZINC04502354

 MMsINC code: MMs00554752
Type: Tautomer
Formula: C7H13N5
SMILES:   N=1CN(CN(C#N)C=1N)CCC
InChI:   InChI=1/C7H13N5/c1-2-3-11-5-10-7(9)12(4-8)6-11/h2-3,5-6H2,1H3,(H2,9,10)

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Potential Energy
Epot(MMFF94)=-59.4668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.216 g/mol  logS: -0.11914  SlogP: -0.275216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655887  Sterimol/B1: 2.91158  Sterimol/B2: 3.22315  Sterimol/B3: 3.52341
  Sterimol/B4: 4.2595  Sterimol/L: 11.9012 
 
 Surface and Volume Properties
  Accessible surface: 376.442  Positive charged surface: 273.106  Negative charged surface: 103.336  Volume: 168.5
  Hydrophobic surface: 176.484  Hydrophilic surface: 199.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00554751
CHEMBLOCK-ZINC04502354