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PUBCHEM-ZINC05139141

 MMsINC code: MMs03211139
Type: Neutral
Formula: C9H13N5
SMILES:   n1cn(c-2ncnc-2c1N)CCCC
InChI:   InChI=1/C9H13N5/c1-2-3-4-14-6-13-8(10)7-9(14)12-5-11-7/h5-6H,2-4,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -2.44229  SlogP: 1.4266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782386  Sterimol/B1: 2.11251  Sterimol/B2: 4.04145  Sterimol/B3: 4.07626
  Sterimol/B4: 5.10142  Sterimol/L: 12.998 
 
 Surface and Volume Properties
  Accessible surface: 401.502  Positive charged surface: 292.651  Negative charged surface: 108.851  Volume: 190.125
  Hydrophobic surface: 226.306  Hydrophilic surface: 175.196
 
 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: no related molecules available.