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PUBCHEM-ZINC06405926

 MMsINC code: MMs03709628
Type: Neutral
Formula: C7H10N4S
SMILES:   s1c(ccc1\C=N/N=C(N)N)C
InChI:   InChI=1/C7H10N4S/c1-5-2-3-6(12-5)4-10-11-7(8)9/h2-4H,1H3,(H4,8,9,11)/b10-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.251 g/mol  logS: -2.03828  SlogP: 0.66382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0081272  Sterimol/B1: 2.19398  Sterimol/B2: 2.29971  Sterimol/B3: 2.51219
  Sterimol/B4: 6.33086  Sterimol/L: 12.0886 
 
 Surface and Volume Properties
  Accessible surface: 384.774  Positive charged surface: 257.555  Negative charged surface: 127.22  Volume: 171.375
  Hydrophobic surface: 210.445  Hydrophilic surface: 174.329
 
 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.