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NCID-ZINC01677357

 MMsINC code: MMs02312358
Type: Neutral
Formula: C12H21N7
SMILES:   n1c(NCCCC)c2nnn(c2nc1N)CCCC
InChI:   InChI=1/C12H21N7/c1-3-5-7-14-10-9-11(16-12(13)15-10)19(18-17-9)8-6-4-2/h3-8H2,1-2H3,(H3,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.20959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.349 g/mol  logS: -3.23677  SlogP: 2.082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371147  Sterimol/B1: 3.10117  Sterimol/B2: 3.11556  Sterimol/B3: 3.74554
  Sterimol/B4: 6.2733  Sterimol/L: 18.7435 
 
 Surface and Volume Properties
  Accessible surface: 555.041  Positive charged surface: 422.397  Negative charged surface: 132.644  Volume: 266
  Hydrophobic surface: 331.001  Hydrophilic surface: 224.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.