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PUBCHEM-ZINC05502962

 MMsINC code: MMs03289889
Type: Neutral
Formula: C9H13N5S
SMILES:   S\C(=N/N=C(\C)/c1ncccn1)\N(C)C
InChI:   InChI=1/C9H13N5S/c1-7(8-10-5-4-6-11-8)12-13-9(15)14(2)3/h4-6H,1-3H3,(H,13,15)/b12-7-

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Potential Energy
Epot(MMFF94)=73.7053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.304 g/mol  logS: -1.84429  SlogP: 1.048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199912  Sterimol/B1: 2.29535  Sterimol/B2: 2.47307  Sterimol/B3: 2.51147
  Sterimol/B4: 7.46864  Sterimol/L: 12.6605 
 
 Surface and Volume Properties
  Accessible surface: 436.7  Positive charged surface: 327.12  Negative charged surface: 109.58  Volume: 214.125
  Hydrophobic surface: 337.529  Hydrophilic surface: 99.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.