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PUBCHEM-ZINC04544021

 MMsINC code: MMs03131644
Type: Neutral
Formula: C15H23N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCCC(CO)C)c2nc1
InChI:   InChI=1/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8-,9+,11-,12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.379 g/mol  logS: -1.44103  SlogP: -1.0363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373325  Sterimol/B1: 3.05446  Sterimol/B2: 4.08006  Sterimol/B3: 4.1376
  Sterimol/B4: 5.08826  Sterimol/L: 19.6985 
 
 Surface and Volume Properties
  Accessible surface: 614.978  Positive charged surface: 502.536  Negative charged surface: 112.442  Volume: 319
  Hydrophobic surface: 317.463  Hydrophilic surface: 297.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03131645
PUBCHEM-ZINC04544021