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NCID-ZINC05810502

 MMsINC code: MMs02500098
Type: Neutral
Formula: C9H13N5S
SMILES:   S=C(N\N=C(/NN)\Cc1ccccc1)N
InChI:   InChI=1/C9H13N5S/c10-9(15)14-13-8(12-11)6-7-4-2-1-3-5-7/h1-5H,6,11H2,(H,12,13)(H3,10,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.304 g/mol  logS: -2.85837  SlogP: -0.16093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127251  Sterimol/B1: 2.097  Sterimol/B2: 4.29387  Sterimol/B3: 4.51536
  Sterimol/B4: 6.31709  Sterimol/L: 12.1887 
 
 Surface and Volume Properties
  Accessible surface: 440.884  Positive charged surface: 248.243  Negative charged surface: 192.642  Volume: 210.5
  Hydrophobic surface: 202.438  Hydrophilic surface: 238.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.