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NCID-ZINC01644840

 MMsINC code: MMs02285852
Type: Neutral
Formula: C9H14N4
SMILES:   n1c(N2CCCCC2)ccnc1N
InChI:   InChI=1/C9H14N4/c10-9-11-5-4-8(12-9)13-6-2-1-3-7-13/h4-5H,1-3,6-7H2,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.239 g/mol  logS: -1.60318  SlogP: 1.0491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693431  Sterimol/B1: 2.53002  Sterimol/B2: 2.70471  Sterimol/B3: 3.40525
  Sterimol/B4: 5.48415  Sterimol/L: 11.7176 
 
 Surface and Volume Properties
  Accessible surface: 379.386  Positive charged surface: 312.918  Negative charged surface: 66.4679  Volume: 179
  Hydrophobic surface: 265.781  Hydrophilic surface: 113.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.