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PUBCHEM-ZINC03802551

 MMsINC code: MMs03076719
Type: Neutral
Formula: C13H17N5O2
SMILES:   O(CC)c1nc(nc2n(cnc12)C1CC(C=C1)CO)N
InChI:   InChI=1/C13H17N5O2/c1-2-20-12-10-11(16-13(14)17-12)18(7-15-10)9-4-3-8(5-9)6-19/h3-4,7-9,19H,2,5-6H2,1H3,(H2,14,16,17)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=27.2239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.312 g/mol  logS: -2.78779  SlogP: 1.0122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463513  Sterimol/B1: 2.14104  Sterimol/B2: 3.20118  Sterimol/B3: 4.05814
  Sterimol/B4: 7.38861  Sterimol/L: 16.9173 
 
 Surface and Volume Properties
  Accessible surface: 527.125  Positive charged surface: 409.069  Negative charged surface: 118.056  Volume: 258.25
  Hydrophobic surface: 287.851  Hydrophilic surface: 239.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.