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PUBCHEM-ZINC03937758

 MMsINC code: MMs03084870
Type: Neutral
Formula: C13H17N5O2
SMILES:   O(CCC)c1nc(nc2n(cnc12)\C=C/1\CC\1CO)N
InChI:   InChI=1/C13H17N5O2/c1-2-3-20-12-10-11(16-13(14)17-12)18(7-15-10)5-8-4-9(8)6-19/h5,7,9,19H,2-4,6H2,1H3,(H2,14,16,17)/b8-5-/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=41.2202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.312 g/mol  logS: -2.44605  SlogP: 1.0504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232692  Sterimol/B1: 2.95156  Sterimol/B2: 2.99984  Sterimol/B3: 3.37657
  Sterimol/B4: 7.19899  Sterimol/L: 16.0801 
 
 Surface and Volume Properties
  Accessible surface: 544.125  Positive charged surface: 399.139  Negative charged surface: 144.986  Volume: 262.375
  Hydrophobic surface: 318.13  Hydrophilic surface: 225.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.