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NCID-ZINC04962240

 MMsINC code: MMs02418910
Type: Neutral
Formula: C15H21N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCC=C(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/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(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)=113.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.364 g/mol  logS: -2.19529  SlogP: -0.0886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545923  Sterimol/B1: 2.32005  Sterimol/B2: 4.35083  Sterimol/B3: 4.96273
  Sterimol/B4: 5.07125  Sterimol/L: 17.0389 
 
 Surface and Volume Properties
  Accessible surface: 590.221  Positive charged surface: 450.766  Negative charged surface: 139.455  Volume: 307.125
  Hydrophobic surface: 335.73  Hydrophilic surface: 254.491
 
 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: no related molecules available.