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CHEMBLOCK-ZINC04686987

 MMsINC code: MMs00569035
Type: Neutral
Formula: C10H19N4+
SMILES:   [NH+]12C(CCCC1)C(CCC2)CN=[N+]=[N-]
InChI:   InChI=1/C10H18N4/c11-13-12-8-9-4-3-7-14-6-2-1-5-10(9)14/h9-10H,1-8H2/p+1/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.29 g/mol  logS: -1.01302  SlogP: 1.1441  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115834  Sterimol/B1: 2.43219  Sterimol/B2: 2.71369  Sterimol/B3: 3.05238
  Sterimol/B4: 6.96601  Sterimol/L: 12.932 
 
 Surface and Volume Properties
  Accessible surface: 414.884  Positive charged surface: 305.69  Negative charged surface: 109.194  Volume: 206.375
  Hydrophobic surface: 302.467  Hydrophilic surface: 112.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00569036
CHEMBLOCK-ZINC04686987