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NCID-ZINC05023875

 MMsINC code: MMs02429421
Type: Neutral
Formula: C4H5N3O3
SMILES:   O=C1NC(=O)NC1C(=O)N
InChI:   InChI=1/C4H5N3O3/c5-2(8)1-3(9)7-4(10)6-1/h1H,(H2,5,8)(H2,6,7,9,10)/t1-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.38137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.102 g/mol  logS: -0.41904  SlogP: -2.3203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122739  Sterimol/B1: 2.5275  Sterimol/B2: 3.22323  Sterimol/B3: 3.54244
  Sterimol/B4: 4.14379  Sterimol/L: 9.41834 
 
 Surface and Volume Properties
  Accessible surface: 286.927  Positive charged surface: 169.175  Negative charged surface: 117.752  Volume: 108.875
  Hydrophobic surface: 17.6759  Hydrophilic surface: 269.2511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.