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PUBCHEM-ZINC01602918

 MMsINC code: MMs02815882
Type: Neutral
Formula: C10H12N6
SMILES:   n1c(N)c2nc3CCCCc3nc2nc1N
InChI:   InChI=1/C10H12N6/c11-8-7-9(16-10(12)15-8)14-6-4-2-1-3-5(6)13-7/h1-4H2,(H4,11,12,14,15,16)

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Potential Energy
Epot(MMFF94)=27.9512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.248 g/mol  logS: -2.10704  SlogP: 0.46294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296845  Sterimol/B1: 2.54638  Sterimol/B2: 3.35589  Sterimol/B3: 4.00696
  Sterimol/B4: 4.50803  Sterimol/L: 12.8288 
 
 Surface and Volume Properties
  Accessible surface: 411.787  Positive charged surface: 319.433  Negative charged surface: 92.3542  Volume: 196.875
  Hydrophobic surface: 189.404  Hydrophilic surface: 222.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.