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NCID-ZINC01652082

 MMsINC code: MMs02291361
Type: Neutral
Formula: C9H13N5S
SMILES:   S=C1N=C(NCCCC)c2[nH]cnc2N1
InChI:   InChI=1/C9H13N5S/c1-2-3-4-10-7-6-8(12-5-11-6)14-9(15)13-7/h5H,2-4H2,1H3,(H3,10,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.304 g/mol  logS: -3.38023  SlogP: 1.2564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205012  Sterimol/B1: 2.37514  Sterimol/B2: 2.37604  Sterimol/B3: 4.04044
  Sterimol/B4: 6.65351  Sterimol/L: 13.7137 
 
 Surface and Volume Properties
  Accessible surface: 448.068  Positive charged surface: 303.944  Negative charged surface: 144.125  Volume: 209.375
  Hydrophobic surface: 220.993  Hydrophilic surface: 227.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02291362
NCID-ZINC01652082