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BACHEM-ZINC02036139

 MMsINC code: MMs00482679
Type: Neutral
Formula: C11H15N3O3
SMILES:   Oc1ccc(cc1)CC(NC(=O)CN)C(=O)N
InChI:   InChI=1/C11H15N3O3/c12-6-10(16)14-9(11(13)17)5-7-1-3-8(15)4-2-7/h1-4,9,15H,5-6,12H2,(H2,13,17)(H,14,16)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.259 g/mol  logS: -1.20045  SlogP: -1.13653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146213  Sterimol/B1: 2.32948  Sterimol/B2: 4.48596  Sterimol/B3: 4.81503
  Sterimol/B4: 5.81297  Sterimol/L: 12.0107 
 
 Surface and Volume Properties
  Accessible surface: 458.094  Positive charged surface: 300.405  Negative charged surface: 157.689  Volume: 222.5
  Hydrophobic surface: 210.555  Hydrophilic surface: 247.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00482680
BACHEM-ZINC02036139