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PUBCHEM-ZINC04823175

 MMsINC code: MMs03175385
Type: Neutral
Formula: C12H18N6O3
SMILES:   O1C(CO)C(O)CC1n1c2ncnc(N)c2nc1NCC
InChI:   InChI=1/C12H18N6O3/c1-2-14-12-17-9-10(13)15-5-16-11(9)18(12)8-3-6(20)7(4-19)21-8/h5-8,19-20H,2-4H2,1H3,(H,14,17)(H2,13,15,16)/t6-,7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.315 g/mol  logS: -2.0924  SlogP: -0.4235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118197  Sterimol/B1: 1.97363  Sterimol/B2: 3.84401  Sterimol/B3: 4.15511
  Sterimol/B4: 9.32503  Sterimol/L: 13.2264 
 
 Surface and Volume Properties
  Accessible surface: 530.814  Positive charged surface: 431.261  Negative charged surface: 99.553  Volume: 266.25
  Hydrophobic surface: 239.796  Hydrophilic surface: 291.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.