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CHEMBLOCK-ZINC04694549

 MMsINC code: MMs00570283
Type: Neutral
Formula: C8H17N5
SMILES:   N(C(N=C(N)N)=N)C1CCCCC1
InChI:   InChI=1/C8H17N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h6H,1-5H2,(H6,9,10,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-54.2756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.259 g/mol  logS: -1.81151  SlogP: 0.11687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783081  Sterimol/B1: 2.5703  Sterimol/B2: 3.44308  Sterimol/B3: 3.9528
  Sterimol/B4: 4.35006  Sterimol/L: 13.0121 
 
 Surface and Volume Properties
  Accessible surface: 402.402  Positive charged surface: 316.844  Negative charged surface: 85.5577  Volume: 187.75
  Hydrophobic surface: 203.659  Hydrophilic surface: 198.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00570284
CHEMBLOCK-ZINC04694549