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IBS-ZINC03882787

 MMsINC code: MMs01871959
Type: Tautomer
Formula: C9H14N4
SMILES:   n1cccnc1N1CCCNCC1
InChI:   InChI=1/C9H14N4/c1-4-11-9(12-5-1)13-7-2-3-10-6-8-13/h1,4-5,10H,2-3,6-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.239 g/mol  logS: -0.93444  SlogP: 0.2763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685315  Sterimol/B1: 2.90332  Sterimol/B2: 3.04156  Sterimol/B3: 3.72159
  Sterimol/B4: 4.15166  Sterimol/L: 11.8824 
 
 Surface and Volume Properties
  Accessible surface: 374.817  Positive charged surface: 325.495  Negative charged surface: 49.3218  Volume: 179.875
  Hydrophobic surface: 312.34  Hydrophilic surface: 62.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01871958
IBS-ZINC03882787