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NCID-ZINC05372007

 MMsINC code: MMs02456263
Type: Neutral
Formula: C4H7N3O3
SMILES:   O1NC(=O)C(N)C1C(=O)N
InChI:   InChI=1/C4H7N3O3/c5-1-2(3(6)8)10-7-4(1)9/h1-2H,5H2,(H2,6,8)(H,7,9)/t1-,2-/m0/s1

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Potential Energy
Epot(MMFF94)=46.5926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.118 g/mol  logS: -0.13643  SlogP: -2.771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207714  Sterimol/B1: 2.47009  Sterimol/B2: 3.03545  Sterimol/B3: 3.50757
  Sterimol/B4: 3.96143  Sterimol/L: 9.34141 
 
 Surface and Volume Properties
  Accessible surface: 292.151  Positive charged surface: 184.36  Negative charged surface: 107.791  Volume: 114.625
  Hydrophobic surface: 36.3577  Hydrophilic surface: 255.7933
 
 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.