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PUBCHEM-ZINC01588044

 MMsINC code: MMs02815472
Type: Neutral
Formula: C12H20N6O3
SMILES:   OC(CN(CCO)CCO)Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H20N6O3/c13-11-10-12(15-7-14-11)18(8-16-10)6-9(21)5-17(1-3-19)2-4-20/h7-9,19-21H,1-6H2,(H2,13,14,15)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.331 g/mol  logS: -0.68836  SlogP: -1.6776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136999  Sterimol/B1: 2.54697  Sterimol/B2: 4.26627  Sterimol/B3: 4.41999
  Sterimol/B4: 6.56392  Sterimol/L: 14.3101 
 
 Surface and Volume Properties
  Accessible surface: 537.942  Positive charged surface: 455.909  Negative charged surface: 82.0329  Volume: 274.5
  Hydrophobic surface: 267.585  Hydrophilic surface: 270.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs02815473
PUBCHEM-ZINC01588044