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NCID-ZINC05606065

 MMsINC code: MMs02479676
Type: Neutral
Formula: C13H18N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(c2nc1)CCC
InChI:   InChI=1/C13H18N4O4/c1-2-3-7-9-12(15-5-14-7)17(6-16-9)13-11(20)10(19)8(4-18)21-13/h5-6,8,10-11,13,18-20H,2-4H2,1H3/t8-,10+,11+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.311 g/mol  logS: -1.96092  SlogP: -0.51423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767081  Sterimol/B1: 2.65405  Sterimol/B2: 2.79325  Sterimol/B3: 3.84898
  Sterimol/B4: 7.03047  Sterimol/L: 14.6644 
 
 Surface and Volume Properties
  Accessible surface: 511.188  Positive charged surface: 390.143  Negative charged surface: 121.044  Volume: 265
  Hydrophobic surface: 276.901  Hydrophilic surface: 234.287
 
 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


MMs02479677
NCID-ZINC05606065