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PUBCHEM-ZINC06487025

 MMsINC code: MMs03761845
Type: Neutral
Formula: C10H17N3O3
SMILES:   O=C(NC(C=O)C)C1N(CCC1)C(=O)CN
InChI:   InChI=1/C10H17N3O3/c1-7(6-14)12-10(16)8-3-2-4-13(8)9(15)5-11/h6-8H,2-5,11H2,1H3,(H,12,16)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=79.5068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.264 g/mol  logS: -0.43319  SlogP: -1.3603  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0701601  Sterimol/B1: 2.84618  Sterimol/B2: 3.1306  Sterimol/B3: 3.41593
  Sterimol/B4: 6.57187  Sterimol/L: 12.1711 
 
 Surface and Volume Properties
  Accessible surface: 450.928  Positive charged surface: 333.638  Negative charged surface: 117.29  Volume: 217.625
  Hydrophobic surface: 256.436  Hydrophilic surface: 194.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03761846
PUBCHEM-ZINC06487025