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IBS-ZINC05187346

 MMsINC code: MMs01928481
Type: Neutral
Formula: C12H20N6O4
SMILES:   O1C(CN(CC1C)c1nc(NCCO)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C12H20N6O4/c1-7-5-17(6-8(2)22-7)12-15-10(13)9(18(20)21)11(16-12)14-3-4-19/h7-8,19H,3-6H2,1-2H3,(H3,13,14,15,16)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=91.7809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.33 g/mol  logS: -2.49034  SlogP: -0.0152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106138  Sterimol/B1: 2.19319  Sterimol/B2: 5.37385  Sterimol/B3: 5.7096
  Sterimol/B4: 5.8245  Sterimol/L: 13.6294 
 
 Surface and Volume Properties
  Accessible surface: 546.501  Positive charged surface: 390.048  Negative charged surface: 156.453  Volume: 277.5
  Hydrophobic surface: 261.494  Hydrophilic surface: 285.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.