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PUBCHEM-ZINC05853638

 MMsINC code: MMs03418331
Type: Neutral
Formula: C9H12N6
SMILES:   [nH]1nc(nc1N)-c1cc(ncc1)NCC
InChI:   InChI=1/C9H12N6/c1-2-11-7-5-6(3-4-12-7)8-13-9(10)15-14-8/h3-5H,2H2,1H3,(H,11,12)(H3,10,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.237 g/mol  logS: -2.16845  SlogP: 0.8807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102847  Sterimol/B1: 2.37491  Sterimol/B2: 2.37603  Sterimol/B3: 2.75867
  Sterimol/B4: 6.76526  Sterimol/L: 13.928 
 
 Surface and Volume Properties
  Accessible surface: 431.301  Positive charged surface: 323.509  Negative charged surface: 107.792  Volume: 196
  Hydrophobic surface: 194.968  Hydrophilic surface: 236.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.