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NCID-ZINC01759662

 MMsINC code: MMs02366605
Type: Neutral
Formula: C11H16N6+2
SMILES:   [NH+](CCC[NH+](CC#N)CC#N)(CC#N)CC#N
InChI:   InChI=1/C11H14N6/c12-2-8-16(9-3-13)6-1-7-17(10-4-14)11-5-15/h1,6-11H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.291 g/mol  logS: -1.04879  SlogP: -2.75936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159275  Sterimol/B1: 3.46773  Sterimol/B2: 4.57318  Sterimol/B3: 4.72138
  Sterimol/B4: 5.09943  Sterimol/L: 13.5739 
 
 Surface and Volume Properties
  Accessible surface: 492.506  Positive charged surface: 303.866  Negative charged surface: 188.64  Volume: 246.75
  Hydrophobic surface: 161.155  Hydrophilic surface: 331.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs02366606
NCID-ZINC01759662