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NCID-ZINC05004403

 MMsINC code: MMs02426633
Type: Neutral
Formula: C5H7N3O3
SMILES:   O=C1N(C)C(=O)NC(=O)C1N
InChI:   InChI=1/C5H7N3O3/c1-8-4(10)2(6)3(9)7-5(8)11/h2H,6H2,1H3,(H,7,9,11)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=3.89771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.129 g/mol  logS: -0.11316  SlogP: -1.9781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763953  Sterimol/B1: 2.6426  Sterimol/B2: 2.8647  Sterimol/B3: 3.31583
  Sterimol/B4: 4.65415  Sterimol/L: 8.91751 
 
 Surface and Volume Properties
  Accessible surface: 309.039  Positive charged surface: 205.88  Negative charged surface: 103.159  Volume: 127.75
  Hydrophobic surface: 95.1678  Hydrophilic surface: 213.8712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.