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PUBCHEM-ZINC05426017

 MMsINC code: MMs03266783
Type: Neutral
Formula: C5H9N3O2
SMILES:   OC(=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)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-22.1217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.146 g/mol  logS: -0.15154  SlogP: -1.2524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950134  Sterimol/B1: 2.55522  Sterimol/B2: 3.00754  Sterimol/B3: 3.32791
  Sterimol/B4: 4.69021  Sterimol/L: 10.2518 
 
 Surface and Volume Properties
  Accessible surface: 312.424  Positive charged surface: 232.196  Negative charged surface: 80.2278  Volume: 126.5
  Hydrophobic surface: 108.993  Hydrophilic surface: 203.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03266784
PUBCHEM-ZINC05426017