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NCID-ZINC01642637

 MMsINC code: MMs02284376
Type: Neutral
Formula: C12H16N4
SMILES:   n1c2c(nc(NCC)c1NCC)cccc2
InChI:   InChI=1/C12H16N4/c1-3-13-11-12(14-4-2)16-10-8-6-5-7-9(10)15-11/h5-8H,3-4H2,1-2H3,(H,13,15)(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.288 g/mol  logS: -1.55394  SlogP: 2.4934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250032  Sterimol/B1: 2.3752  Sterimol/B2: 2.37535  Sterimol/B3: 2.57527
  Sterimol/B4: 9.30915  Sterimol/L: 11.7687 
 
 Surface and Volume Properties
  Accessible surface: 463.81  Positive charged surface: 337.95  Negative charged surface: 125.86  Volume: 223.125
  Hydrophobic surface: 349.126  Hydrophilic surface: 114.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.