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NCID-ZINC01644909

 MMsINC code: MMs02285910
Type: Neutral
Formula: C11H15N3O2
SMILES:   O(C(=O)c1cnc(nc1NCC=C)C)CC
InChI:   InChI=1/C11H15N3O2/c1-4-6-12-10-9(11(15)16-5-2)7-13-8(3)14-10/h4,7H,1,5-6H2,2-3H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=20.1326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -1.59292  SlogP: 1.55962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323583  Sterimol/B1: 2.62344  Sterimol/B2: 2.75261  Sterimol/B3: 5.47827
  Sterimol/B4: 6.4867  Sterimol/L: 13.2069 
 
 Surface and Volume Properties
  Accessible surface: 482.468  Positive charged surface: 347.538  Negative charged surface: 134.929  Volume: 221.625
  Hydrophobic surface: 327.895  Hydrophilic surface: 154.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.