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NCID-ZINC05086580

 MMsINC code: MMs02439534
Type: Neutral
Formula: C8H14N6O
SMILES:   O=C(N)c1c[nH]nc1N=NN(CC)CC
InChI:   InChI=1/C8H14N6O/c1-3-14(4-2)13-12-8-6(7(9)15)5-10-11-8/h5H,3-4H2,1-2H3,(H2,9,15)(H,10,11)/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.241 g/mol  logS: -0.88053  SlogP: 0.8491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534979  Sterimol/B1: 2.1964  Sterimol/B2: 3.57049  Sterimol/B3: 3.59379
  Sterimol/B4: 5.46091  Sterimol/L: 12.7699 
 
 Surface and Volume Properties
  Accessible surface: 432.961  Positive charged surface: 295.532  Negative charged surface: 137.429  Volume: 201
  Hydrophobic surface: 197.336  Hydrophilic surface: 235.625
 
 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.