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NCID-ZINC01760266

 MMsINC code: MMs02366854
Type: Neutral
Formula: C6H11N5
SMILES:   n1c(N(C)C)c(N)cnc1N
InChI:   InChI=1/C6H11N5/c1-11(2)5-4(7)3-9-6(8)10-5/h3H,7H2,1-2H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.189 g/mol  logS: -0.56991  SlogP: -0.293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200861  Sterimol/B1: 2.35838  Sterimol/B2: 3.16404  Sterimol/B3: 4.79219
  Sterimol/B4: 5.55255  Sterimol/L: 9.64184 
 
 Surface and Volume Properties
  Accessible surface: 352.133  Positive charged surface: 315.301  Negative charged surface: 36.832  Volume: 151
  Hydrophobic surface: 195.81  Hydrophilic surface: 156.323
 
 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.