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ASINEX-ZINC02379754

 MMsINC code: MMs00270529
Type: Neutral
Formula: C10H15N3O3
SMILES:   OC(=O)CCC(=O)NCCCn1ccnc1
InChI:   InChI=1/C10H15N3O3/c14-9(2-3-10(15)16)12-4-1-6-13-7-5-11-8-13/h5,7-8H,1-4,6H2,(H,12,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=-2.44614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.248 g/mol  logS: -0.01713  SlogP: 0.5206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406526  Sterimol/B1: 2.4  Sterimol/B2: 3.15714  Sterimol/B3: 3.92378
  Sterimol/B4: 4.41498  Sterimol/L: 17.0857 
 
 Surface and Volume Properties
  Accessible surface: 473.115  Positive charged surface: 351.132  Negative charged surface: 121.983  Volume: 215.125
  Hydrophobic surface: 286.982  Hydrophilic surface: 186.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00270530
ASINEX-ZINC02379754