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NCID-ZINC01850038

 MMsINC code: MMs02371567
Type: Neutral
Formula: C7H8N4O
SMILES:   O=C1NC(=Nc2[nH]c(cc12)C)N
InChI:   InChI=1/C7H8N4O/c1-3-2-4-5(9-3)10-7(8)11-6(4)12/h2H,1H3,(H4,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-11.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.168 g/mol  logS: -1.20653  SlogP: 0.01272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109301  Sterimol/B1: 2.09936  Sterimol/B2: 2.51204  Sterimol/B3: 3.0739
  Sterimol/B4: 4.85317  Sterimol/L: 11.3005 
 
 Surface and Volume Properties
  Accessible surface: 339.446  Positive charged surface: 211.582  Negative charged surface: 127.863  Volume: 145.625
  Hydrophobic surface: 142.095  Hydrophilic surface: 197.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.