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PUBCHEM-ZINC05593037

 MMsINC code: MMs03317069
Type: Neutral
Formula: C13H16N4O
SMILES:   O(CC)c1ccc(N=Nc2c(n[nH]c2C)C)cc1
InChI:   InChI=1/C13H16N4O/c1-4-18-12-7-5-11(6-8-12)16-17-13-9(2)14-15-10(13)3/h5-8H,4H2,1-3H3,(H,14,15)/b17-16+

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Potential Energy
Epot(MMFF94)=60.2049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.298 g/mol  logS: -2.71809  SlogP: 3.84064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115883  Sterimol/B1: 2.50736  Sterimol/B2: 2.51109  Sterimol/B3: 4.1628
  Sterimol/B4: 5.14961  Sterimol/L: 15.8815 
 
 Surface and Volume Properties
  Accessible surface: 504.76  Positive charged surface: 325.841  Negative charged surface: 178.918  Volume: 245.875
  Hydrophobic surface: 407.293  Hydrophilic surface: 97.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.