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SIAL-ZINC04763063

 MMsINC code: MMs03924868
Type: Neutral
Formula: C7H12N4O5
SMILES:   OC(=O)C(NC=O)CCCC(N[N+](=O)[O-])=N
InChI:   InChI=1/C7H12N4O5/c8-6(10-11(15)16)3-1-2-5(7(13)14)9-4-12/h4-5H,1-3H2,(H2,8,10)(H,9,12)(H,13,14)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=19.9247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.196 g/mol  logS: -1.18665  SlogP: -0.88553  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0535484  Sterimol/B1: 2.61589  Sterimol/B2: 2.95087  Sterimol/B3: 3.91018
  Sterimol/B4: 4.58497  Sterimol/L: 14.1131 
 
 Surface and Volume Properties
  Accessible surface: 425.434  Positive charged surface: 242.474  Negative charged surface: 182.96  Volume: 191.5
  Hydrophobic surface: 112.721  Hydrophilic surface: 312.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03924869
SIAL-ZINC04763063