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IFLAB-ZINC04140240

 MMsINC code: MMs02022294
Type: Neutral
Formula: C12H19N5O3
SMILES:   O(C)c1nc(nc(N)c1[N+](=O)[O-])N1CC(CC(C1)C)C
InChI:   InChI=1/C12H19N5O3/c1-7-4-8(2)6-16(5-7)12-14-10(13)9(17(18)19)11(15-12)20-3/h7-8H,4-6H2,1-3H3,(H2,13,14,15)/t7-,8+

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Potential Energy
Epot(MMFF94)=54.1517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.316 g/mol  logS: -3.15859  SlogP: 1.4579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071085  Sterimol/B1: 2.5228  Sterimol/B2: 2.6898  Sterimol/B3: 4.14193
  Sterimol/B4: 7.45107  Sterimol/L: 13.5016 
 
 Surface and Volume Properties
  Accessible surface: 514.009  Positive charged surface: 367.928  Negative charged surface: 146.081  Volume: 259.375
  Hydrophobic surface: 289.11  Hydrophilic surface: 224.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.