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NCID-ZINC01576823

 MMsINC code: MMs02235295
Type: Neutral
Formula: C7H9N5
SMILES:   n1cnc2n(ncc2c1NC)C
InChI:   InChI=1/C7H9N5/c1-8-6-5-3-11-12(2)7(5)10-4-9-6/h3-4H,1-2H3,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.184 g/mol  logS: -1.33669  SlogP: 0.7642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211666  Sterimol/B1: 2.37533  Sterimol/B2: 2.51254  Sterimol/B3: 4.11281
  Sterimol/B4: 4.81802  Sterimol/L: 11.7134 
 
 Surface and Volume Properties
  Accessible surface: 356.697  Positive charged surface: 310.349  Negative charged surface: 40.0967  Volume: 155.125
  Hydrophobic surface: 257.475  Hydrophilic surface: 99.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.