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NCID-ZINC01605880

 MMsINC code: MMs02258011
Type: Neutral
Formula: C10H14N6O
SMILES:   O=C(N)c1nc[nH]c1N=NN(CC=C)CC=C
InChI:   InChI=1/C10H14N6O/c1-3-5-16(6-4-2)15-14-10-8(9(11)17)12-7-13-10/h3-4,7H,1-2,5-6H2,(H2,11,17)(H,12,13)/b15-14+

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Potential Energy
Epot(MMFF94)=32.2968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.263 g/mol  logS: -1.53967  SlogP: 1.1813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684671  Sterimol/B1: 2.097  Sterimol/B2: 2.41506  Sterimol/B3: 3.86801
  Sterimol/B4: 7.67378  Sterimol/L: 13.6288 
 
 Surface and Volume Properties
  Accessible surface: 465.753  Positive charged surface: 324.231  Negative charged surface: 141.522  Volume: 227.75
  Hydrophobic surface: 237.022  Hydrophilic surface: 228.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.