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PUBCHEM-ZINC05668211

 MMsINC code: MMs03340857
Type: Neutral
Formula: C14H21N5O3
SMILES:   OC=1N(CC=C)C(=O)NC(=O)C=1\C=N\CCN1CCNCC1
InChI:   InChI=1/C14H21N5O3/c1-2-6-19-13(21)11(12(20)17-14(19)22)10-16-5-9-18-7-3-15-4-8-18/h2,10,15,21H,1,3-9H2,(H,17,20,22)/b16-10+

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Potential Energy
Epot(MMFF94)=46.9657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.354 g/mol  logS: -0.71716  SlogP: -0.5302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467261  Sterimol/B1: 2.62447  Sterimol/B2: 3.02375  Sterimol/B3: 4.3686
  Sterimol/B4: 5.46361  Sterimol/L: 18.5218 
 
 Surface and Volume Properties
  Accessible surface: 566.912  Positive charged surface: 442.596  Negative charged surface: 124.317  Volume: 292
  Hydrophobic surface: 322.844  Hydrophilic surface: 244.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03340858
PUBCHEM-ZINC05668211