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NCID-ZINC01672206

 MMsINC code: MMs02308297
Type: Neutral
Formula: C7H9N5S
SMILES:   S=C1NC(=Nc2n(cnc12)CC)N
InChI:   InChI=1/C7H9N5S/c1-2-12-3-9-4-5(12)10-7(8)11-6(4)13/h3H,2H2,1H3,(H3,8,10,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.11035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.25 g/mol  logS: -2.68156  SlogP: 0.3943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616075  Sterimol/B1: 2.1305  Sterimol/B2: 3.06672  Sterimol/B3: 3.45582
  Sterimol/B4: 6.39977  Sterimol/L: 10.2979 
 
 Surface and Volume Properties
  Accessible surface: 380.653  Positive charged surface: 243.22  Negative charged surface: 137.434  Volume: 172
  Hydrophobic surface: 153.251  Hydrophilic surface: 227.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.