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NCID-ZINC03814479

 MMsINC code: MMs02381075
Type: Neutral
Formula: C11H17N5O2
SMILES:   O(CC1CCCCC1)c1nc(nc(N)c1N=O)N
InChI:   InChI=1/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)

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Potential Energy
Epot(MMFF94)=18.9931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.29 g/mol  logS: -3.63545  SlogP: 1.998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454988  Sterimol/B1: 2.66356  Sterimol/B2: 3.58209  Sterimol/B3: 4.32344
  Sterimol/B4: 4.9224  Sterimol/L: 14.6094 
 
 Surface and Volume Properties
  Accessible surface: 478.031  Positive charged surface: 353.839  Negative charged surface: 124.193  Volume: 233.375
  Hydrophobic surface: 282.689  Hydrophilic surface: 195.342
 
 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.