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PUBCHEM-ZINC05386745

 MMsINC code: MMs03255110
Type: Neutral
Formula: C10H17N5
SMILES:   n1cn(CCN(CC)CC)c(N)c1C#N
InChI:   InChI=1/C10H17N5/c1-3-14(4-2)5-6-15-8-13-9(7-11)10(15)12/h8H,3-6,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.281 g/mol  logS: -0.97141  SlogP: 0.945184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100669  Sterimol/B1: 2.55769  Sterimol/B2: 2.75959  Sterimol/B3: 3.90836
  Sterimol/B4: 5.98041  Sterimol/L: 13.8116 
 
 Surface and Volume Properties
  Accessible surface: 449.011  Positive charged surface: 317.005  Negative charged surface: 132.006  Volume: 218
  Hydrophobic surface: 251.094  Hydrophilic surface: 197.917
 
 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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Ions/Tautomers related molecules


MMs03255111
PUBCHEM-ZINC05386745