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NCID-ZINC05438936

 MMsINC code: MMs02462632
Type: Neutral
Formula: C15H24N4O5
SMILES:   O1C(CO)C(O)CC1N1C=C(CN2CCN(CC2)C)C(=O)NC1=O
InChI:   InChI=1/C15H24N4O5/c1-17-2-4-18(5-3-17)7-10-8-19(15(23)16-14(10)22)13-6-11(21)12(9-20)24-13/h8,11-13,20-21H,2-7,9H2,1H3,(H,16,22,23)/t11-,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.38 g/mol  logS: -0.23017  SlogP: -1.8623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897146  Sterimol/B1: 2.21073  Sterimol/B2: 4.11614  Sterimol/B3: 4.89379
  Sterimol/B4: 7.27795  Sterimol/L: 16.023 
 
 Surface and Volume Properties
  Accessible surface: 584.5  Positive charged surface: 473.465  Negative charged surface: 111.035  Volume: 310.625
  Hydrophobic surface: 360.301  Hydrophilic surface: 224.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02462633
NCID-ZINC05438936