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NCID-ZINC01656228

MMsINC code: MMs02294741

Type: Neutral
Formula: C6H7N3O2
SMILES:   O(C(=O)Nc1ncccn1)C
InChI:   InChI=1/C6H7N3O2/c1-11-6(10)9-5-7-3-2-4-8-5/h2-4H,1H3,(H,7,8,9,10)

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Potential Energy
Epot(MMFF94)=-12.4913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.141 g/mol  logS: -1.16839  SlogP: 0.6549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105933  Sterimol/B1: 2.37465  Sterimol/B2: 2.37535  Sterimol/B3: 3.53117
  Sterimol/B4: 3.66951  Sterimol/L: 12.09 
 
 Surface and Volume Properties
  Accessible surface: 333.77  Positive charged surface: 268.086  Negative charged surface: 65.6841  Volume: 137.5
  Hydrophobic surface: 231.419  Hydrophilic surface: 102.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.