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NCID-ZINC04879712

 MMsINC code: MMs02412004
Type: Neutral
Formula: C12H16N5+
SMILES:   [N+]12(CCC(CC1)CC2)c1ncnc2[nH]cnc12
InChI:   InChI=1/C12H16N5/c1-4-17(5-2-9(1)3-6-17)12-10-11(14-7-13-10)15-8-16-12/h7-9H,1-6H2,(H,13,14,15,16)/q+1/t9-,17-

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Potential Energy
Epot(MMFF94)=48.1082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.295 g/mol  logS: -2.55955  SlogP: 1.4739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164729  Sterimol/B1: 2.50623  Sterimol/B2: 3.62407  Sterimol/B3: 3.62923
  Sterimol/B4: 6.89044  Sterimol/L: 11.7148 
 
 Surface and Volume Properties
  Accessible surface: 407.68  Positive charged surface: 357.182  Negative charged surface: 50.4983  Volume: 220
  Hydrophobic surface: 308.092  Hydrophilic surface: 99.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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.