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NCID-ZINC04771839

 MMsINC code: MMs02402881
Type: Neutral
Formula: C5H9N5
SMILES:   [nH]1nc(N=NN(C)C)cc1
InChI:   InChI=1/C5H9N5/c1-10(2)9-8-5-3-4-6-7-5/h3-4H,1-2H3,(H,6,7)/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.162 g/mol  logS: 0.02601  SlogP: 0.97  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198125  Sterimol/B1: 2.20396  Sterimol/B2: 2.51324  Sterimol/B3: 2.51365
  Sterimol/B4: 4.82128  Sterimol/L: 11.7273 
 
 Surface and Volume Properties
  Accessible surface: 347.05  Positive charged surface: 256.822  Negative charged surface: 90.2285  Volume: 137.25
  Hydrophobic surface: 246.389  Hydrophilic surface: 100.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.