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NCID-ZINC01586683

 MMsINC code: MMs02242715
Type: Neutral
Formula: C8H11N5O3
SMILES:   O=C1N=C(NC(=O)NC)C=CN1C(=O)NC
InChI:   InChI=1/C8H11N5O3/c1-9-6(14)11-5-3-4-13(7(15)10-2)8(16)12-5/h3-4H,1-2H3,(H,10,15)(H2,9,11,12,14,16)

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Potential Energy
Epot(MMFF94)=6.72698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.208 g/mol  logS: -0.85889  SlogP: -0.3974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0083559  Sterimol/B1: 2.37497  Sterimol/B2: 2.42793  Sterimol/B3: 3.44072
  Sterimol/B4: 4.68029  Sterimol/L: 15.5244 
 
 Surface and Volume Properties
  Accessible surface: 427.98  Positive charged surface: 313.348  Negative charged surface: 114.632  Volume: 193.375
  Hydrophobic surface: 241.502  Hydrophilic surface: 186.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.