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MDPI-ZINC01576937

 MMsINC code: MMs02175791
Type: Neutral
Formula: C7H9N5
SMILES:   n1cnc2n(nc(c2c1N)C)C
InChI:   InChI=1/C7H9N5/c1-4-5-6(8)9-3-10-7(5)12(2)11-4/h3H,1-2H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.184 g/mol  logS: -1.5745  SlogP: 0.61312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321157  Sterimol/B1: 2.45786  Sterimol/B2: 2.50706  Sterimol/B3: 2.5111
  Sterimol/B4: 7.42566  Sterimol/L: 9.85311 
 
 Surface and Volume Properties
  Accessible surface: 346.452  Positive charged surface: 264.084  Negative charged surface: 77.1648  Volume: 154
  Hydrophobic surface: 207.064  Hydrophilic surface: 139.388
 
 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.