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CHEMBRIDGE-ZINC00352577

 MMsINC code: MMs00609138
Type: Neutral
Formula: C11H12N5S+
SMILES:   S=C(NC)C(C#N)c1[nH+]c2cccnc2n1C
InChI:   InChI=1/C11H11N5S/c1-13-11(17)7(6-12)9-15-8-4-3-5-14-10(8)16(9)2/h3-5,7H,1-2H3,(H,13,17)/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.318 g/mol  logS: -3.17943  SlogP: 0.900584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884914  Sterimol/B1: 3.43364  Sterimol/B2: 3.46748  Sterimol/B3: 4.05378
  Sterimol/B4: 6.2927  Sterimol/L: 13.5461 
 
 Surface and Volume Properties
  Accessible surface: 458.863  Positive charged surface: 308.566  Negative charged surface: 150.297  Volume: 233
  Hydrophobic surface: 256.982  Hydrophilic surface: 201.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs00609139
CHEMBRIDGE-ZINC00352577