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PUBCHEM-ZINC05117712

 MMsINC code: MMs03205280
Type: Neutral
Formula: C10H13N5O2
SMILES:   O1C(CCC1CO)c1[nH]nc2c1ncnc2N
InChI:   InChI=1/C10H13N5O2/c11-10-9-8(12-4-13-10)7(14-15-9)6-2-1-5(3-16)17-6/h4-6,16H,1-3H2,(H,14,15)(H2,11,12,13)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=53.9714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.247 g/mol  logS: -1.19036  SlogP: 0.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626624  Sterimol/B1: 2.44642  Sterimol/B2: 2.54708  Sterimol/B3: 3.94378
  Sterimol/B4: 5.38034  Sterimol/L: 13.7812 
 
 Surface and Volume Properties
  Accessible surface: 433.855  Positive charged surface: 334.816  Negative charged surface: 99.0396  Volume: 209.125
  Hydrophobic surface: 174.794  Hydrophilic surface: 259.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.