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NCID-ZINC01669979

 MMsINC code: MMs02306081
Type: Neutral
Formula: C7H9N5O
SMILES:   O(CC)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C7H9N5O/c1-2-13-6-4-5(10-3-9-4)11-7(8)12-6/h3H,2H2,1H3,(H3,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=3.86019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.183 g/mol  logS: -2.48341  SlogP: 0.3338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211871  Sterimol/B1: 2.37496  Sterimol/B2: 2.37541  Sterimol/B3: 3.96239
  Sterimol/B4: 5.9593  Sterimol/L: 11.6515 
 
 Surface and Volume Properties
  Accessible surface: 374.719  Positive charged surface: 300.492  Negative charged surface: 74.2267  Volume: 161.5
  Hydrophobic surface: 179.538  Hydrophilic surface: 195.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.