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NCID-ZINC01671934

 MMsINC code: MMs02308043
Type: Neutral
Formula: C5H6N6
SMILES:   n1cnc2n(nnc2c1N)C
InChI:   InChI=1/C5H6N6/c1-11-5-3(9-10-11)4(6)7-2-8-5/h2H,1H3,(H2,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.145 g/mol  logS: -0.75017  SlogP: -0.3003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175918  Sterimol/B1: 2.09739  Sterimol/B2: 2.51291  Sterimol/B3: 3.73305
  Sterimol/B4: 4.66731  Sterimol/L: 10.3194 
 
 Surface and Volume Properties
  Accessible surface: 315.088  Positive charged surface: 230.173  Negative charged surface: 84.9147  Volume: 129.5
  Hydrophobic surface: 120.129  Hydrophilic surface: 194.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.