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NANOSIN-ZINC04748055

 MMsINC code: MMs02211396
Type: Neutral
Formula: C12H18N4O6
SMILES:   O1C(COC(=O)CCC)C(O)C(O)C1n1nc(nc1)C(=O)N
InChI:   InChI=1/C12H18N4O6/c1-2-3-7(17)21-4-6-8(18)9(19)12(22-6)16-5-14-11(15-16)10(13)20/h5-6,8-9,12,18-19H,2-4H2,1H3,(H2,13,20)/t6-,8-,9-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=104.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.298 g/mol  logS: -0.86098  SlogP: -1.565  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0833536  Sterimol/B1: 3.88058  Sterimol/B2: 4.02292  Sterimol/B3: 4.13335
  Sterimol/B4: 6.13848  Sterimol/L: 16.5393 
 
 Surface and Volume Properties
  Accessible surface: 553.917  Positive charged surface: 411.32  Negative charged surface: 142.597  Volume: 271.5
  Hydrophobic surface: 270.559  Hydrophilic surface: 283.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.