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NCID-ZINC05372009

 MMsINC code: MMs02456264
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)=40.4128 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: 0.234485  Sterimol/B1: 3.05716  Sterimol/B2: 3.25496  Sterimol/B3: 3.37919
  Sterimol/B4: 4.32474  Sterimol/L: 8.50227 
 
 Surface and Volume Properties
  Accessible surface: 296.098  Positive charged surface: 183.467  Negative charged surface: 112.631  Volume: 116.25
  Hydrophobic surface: 28.5485  Hydrophilic surface: 267.5495
 
 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.