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PUBCHEM-ZINC05426017

 MMsINC code: MMs03266784
Type: Ionized
Formula: C5H8N3O2-
SMILES:   O=C([O-])C1NC(=NCC1)N
InChI:   InChI=1/C5H9N3O2/c6-5-7-2-1-3(8-5)4(9)10/h3H,1-2H2,(H,9,10)(H3,6,7,8)/p-1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-14.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.138 g/mol  logS: -0.41199  SlogP: -2.5871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117648  Sterimol/B1: 2.57268  Sterimol/B2: 3.27368  Sterimol/B3: 3.3392
  Sterimol/B4: 5.4226  Sterimol/L: 9.64995 
 
 Surface and Volume Properties
  Accessible surface: 302.702  Positive charged surface: 204.25  Negative charged surface: 98.4519  Volume: 124.25
  Hydrophobic surface: 109.536  Hydrophilic surface: 193.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03266783
PUBCHEM-ZINC05426017