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NANOSIN-ZINC01882030

 MMsINC code: MMs02199614
Type: Neutral
Formula: C6H11N5
SMILES:   n1c(NC)c(cnc1NN)C
InChI:   InChI=1/C6H11N5/c1-4-3-9-6(11-7)10-5(4)8-2/h3H,7H2,1-2H3,(H2,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.189 g/mol  logS: -0.85848  SlogP: 0.11232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294022  Sterimol/B1: 2.39457  Sterimol/B2: 2.5048  Sterimol/B3: 2.58679
  Sterimol/B4: 6.29137  Sterimol/L: 10.4137 
 
 Surface and Volume Properties
  Accessible surface: 355.01  Positive charged surface: 294.686  Negative charged surface: 60.3242  Volume: 150
  Hydrophobic surface: 206.718  Hydrophilic surface: 148.292
 
 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: no related molecules available.