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ASINEX-ZINC04703055

 MMsINC code: MMs00361948
Type: Neutral
Formula: C9H17N3O3
SMILES:   O1CCN(CC1)CCNC(=O)C(=O)NC
InChI:   InChI=1/C9H17N3O3/c1-10-8(13)9(14)11-2-3-12-4-6-15-7-5-12/h2-7H2,1H3,(H,10,13)(H,11,14)

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Potential Energy
Epot(MMFF94)=55.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.253 g/mol  logS: -0.12505  SlogP: -1.8192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334934  Sterimol/B1: 3.03613  Sterimol/B2: 3.08764  Sterimol/B3: 3.52892
  Sterimol/B4: 3.94305  Sterimol/L: 15.5535 
 
 Surface and Volume Properties
  Accessible surface: 442.733  Positive charged surface: 374.882  Negative charged surface: 67.8508  Volume: 207.5
  Hydrophobic surface: 320.632  Hydrophilic surface: 122.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00361949
ASINEX-ZINC04703055