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PUBCHEM-ZINC06855151

 MMsINC code: MMs03874892
Type: Neutral
Formula: C9H14N4
SMILES:   n1c(N)c2CCCCCc2nc1N
InChI:   InChI=1/C9H14N4/c10-8-6-4-2-1-3-5-7(6)12-9(11)13-8/h1-5H2,(H4,10,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.56811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.239 g/mol  logS: -2.24653  SlogP: 0.90984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914714  Sterimol/B1: 2.946  Sterimol/B2: 3.23522  Sterimol/B3: 3.93163
  Sterimol/B4: 4.84108  Sterimol/L: 11.1607 
 
 Surface and Volume Properties
  Accessible surface: 369.016  Positive charged surface: 283.696  Negative charged surface: 85.3198  Volume: 175
  Hydrophobic surface: 195.061  Hydrophilic surface: 173.955
 
 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.