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NCID-ZINC05047541

 MMsINC code: MMs02432181
Type: Neutral
Formula: C15H23N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCCCCC)c2nc1
InChI:   InChI=1/C15H23N5O4/c1-2-3-4-5-16-13-10-14(18-7-17-13)20(8-19-10)15-12(23)11(22)9(6-21)24-15/h7-9,11-12,15,21-23H,2-6H2,1H3,(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)=99.9095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.38 g/mol  logS: -2.59768  SlogP: 0.1354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272717  Sterimol/B1: 3.15248  Sterimol/B2: 3.44517  Sterimol/B3: 4.25379
  Sterimol/B4: 5.96473  Sterimol/L: 19.0891 
 
 Surface and Volume Properties
  Accessible surface: 602.489  Positive charged surface: 478.343  Negative charged surface: 124.146  Volume: 312.375
  Hydrophobic surface: 333.303  Hydrophilic surface: 269.186
 
 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


MMs02432182
NCID-ZINC05047541