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NCID-ZINC05048207

 MMsINC code: MMs02432557
Type: Neutral
Formula: C15H21N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCCC(C)=C)c2nc1
InChI:   InChI=1/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-7,9,11-12,15,21-23H,1,3-5H2,2H3,(H,16,17,18)/t9-,11+,12+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.364 g/mol  logS: -2.06026  SlogP: -0.0886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437364  Sterimol/B1: 2.26669  Sterimol/B2: 4.59049  Sterimol/B3: 4.75265
  Sterimol/B4: 5.15373  Sterimol/L: 17.7228 
 
 Surface and Volume Properties
  Accessible surface: 593.857  Positive charged surface: 437.206  Negative charged surface: 156.651  Volume: 305.25
  Hydrophobic surface: 307.816  Hydrophilic surface: 286.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02432558
NCID-ZINC05048207