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NCID-ZINC01703645

 MMsINC code: MMs02332673
Type: Neutral
Formula: C12H21N7O
SMILES:   OC(CN(CC)CC)Cn1c2ncnc(NN)c2nc1
InChI:   InChI=1/C12H21N7O/c1-3-18(4-2)5-9(20)6-19-8-16-10-11(17-13)14-7-15-12(10)19/h7-9,20H,3-6,13H2,1-2H3,(H,14,15,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.348 g/mol  logS: -1.72779  SlogP: 0.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645017  Sterimol/B1: 2.64267  Sterimol/B2: 3.09579  Sterimol/B3: 4.03708
  Sterimol/B4: 6.44019  Sterimol/L: 16.547 
 
 Surface and Volume Properties
  Accessible surface: 530.066  Positive charged surface: 423.162  Negative charged surface: 106.904  Volume: 272.875
  Hydrophobic surface: 280.598  Hydrophilic surface: 249.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02332674
NCID-ZINC01703645