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ACROSORGANICS-ZINC04107236

 MMsINC code: MMs00016640
Type: Neutral
Formula: C10H19N3O2
SMILES:   O1CCN(CC1)C(=O)CN1CCNCC1
InChI:   InChI=1/C10H19N3O2/c14-10(13-5-7-15-8-6-13)9-12-3-1-11-2-4-12/h11H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.281 g/mol  logS: 0.23773  SlogP: -1.2496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076238  Sterimol/B1: 2.50361  Sterimol/B2: 2.98184  Sterimol/B3: 4.15113
  Sterimol/B4: 4.47927  Sterimol/L: 12.899 
 
 Surface and Volume Properties
  Accessible surface: 423.859  Positive charged surface: 381.59  Negative charged surface: 42.2691  Volume: 212.875
  Hydrophobic surface: 353.958  Hydrophilic surface: 69.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00016641
ACROSORGANICS-ZINC04107236