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NCID-ZINC05158666

 MMsINC code: MMs02444631
Type: Neutral
Formula: C15H20N4O8
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1cnc(C(=O)N)c1N
InChI:   InChI=1/C15H20N4O8/c1-6(20)24-4-9-11(25-7(2)21)12(26-8(3)22)15(27-9)19-5-18-10(13(19)16)14(17)23/h5,9,11-12,15H,4,16H2,1-3H3,(H2,17,23)/t9-,11-,12+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.345 g/mol  logS: -1.73909  SlogP: -1.0164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118188  Sterimol/B1: 2.22823  Sterimol/B2: 3.95624  Sterimol/B3: 4.56348
  Sterimol/B4: 10.231  Sterimol/L: 15.5802 
 
 Surface and Volume Properties
  Accessible surface: 625.006  Positive charged surface: 409.619  Negative charged surface: 215.387  Volume: 327.5
  Hydrophobic surface: 359.713  Hydrophilic surface: 265.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.