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NCID-ZINC01691171

 MMsINC code: MMs02323314
Type: Neutral
Formula: C5H8N4
SMILES:   n1cnc(N)cc1NC
InChI:   InChI=1/C5H8N4/c1-7-5-2-4(6)8-3-9-5/h2-3H,1H3,(H3,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.0651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.147 g/mol  logS: -0.4276  SlogP: 0.1005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211532  Sterimol/B1: 2.37455  Sterimol/B2: 2.37545  Sterimol/B3: 3.11808
  Sterimol/B4: 4.95351  Sterimol/L: 9.82011 
 
 Surface and Volume Properties
  Accessible surface: 302.508  Positive charged surface: 248.725  Negative charged surface: 53.7833  Volume: 121.875
  Hydrophobic surface: 123.483  Hydrophilic surface: 179.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.