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PUBCHEM-ZINC05500533

 MMsINC code: MMs03288227
Type: Neutral
Formula: C15H21N5O4
SMILES:   O1C(C(O)C(O)C1CO)c1[nH]nc2c1ncnc2NCC=C(C)C
InChI:   InChI=1/C15H21N5O4/c1-7(2)3-4-16-15-11-9(17-6-18-15)10(19-20-11)14-13(23)12(22)8(5-21)24-14/h3,6,8,12-14,21-23H,4-5H2,1-2H3,(H,19,20)(H,16,17,18)/t8-,12+,13+,14-/m0/s1

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Potential Energy
Epot(MMFF94)=101.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.364 g/mol  logS: -1.61435  SlogP: -0.0195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386558  Sterimol/B1: 2.58219  Sterimol/B2: 4.21065  Sterimol/B3: 4.27484
  Sterimol/B4: 5.3006  Sterimol/L: 18.1188 
 
 Surface and Volume Properties
  Accessible surface: 601.264  Positive charged surface: 449.542  Negative charged surface: 151.722  Volume: 306.75
  Hydrophobic surface: 306.528  Hydrophilic surface: 294.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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.