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KEYORGANICS-ZINC01384161

 MMsINC code: MMs02095134
Type: Tautomer
Formula: C12H21N7
SMILES:   n1nc(n(CCCN(C)C)c1-c1cnn(C)c1N)C
InChI:   InChI=1/C12H21N7/c1-9-15-16-12(10-8-14-18(4)11(10)13)19(9)7-5-6-17(2)3/h8H,5-7,13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.349 g/mol  logS: -1.01719  SlogP: 1.14652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143558  Sterimol/B1: 2.55313  Sterimol/B2: 3.09824  Sterimol/B3: 4.45281
  Sterimol/B4: 8.71257  Sterimol/L: 13.0994 
 
 Surface and Volume Properties
  Accessible surface: 514.563  Positive charged surface: 405.105  Negative charged surface: 109.458  Volume: 267.875
  Hydrophobic surface: 402.721  Hydrophilic surface: 111.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02095133
KEYORGANICS-ZINC01384161