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NCID-ZINC00023543

 MMsINC code: MMs02213071
Type: Neutral
Formula: C12H17N5O
SMILES:   O(CC1CCCCC1)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=10.9862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.302 g/mol  logS: -4.33057  SlogP: 1.8942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452353  Sterimol/B1: 2.50759  Sterimol/B2: 2.79905  Sterimol/B3: 3.46475
  Sterimol/B4: 7.63284  Sterimol/L: 14.3116 
 
 Surface and Volume Properties
  Accessible surface: 483.025  Positive charged surface: 398.021  Negative charged surface: 85.0031  Volume: 234.25
  Hydrophobic surface: 314.155  Hydrophilic surface: 168.87
 
 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.