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ASINEX-ZINC02379754

 MMsINC code: MMs00270530
Type: Ionized
Formula: C10H14N3O3-
SMILES:   O=C(NCCCn1ccnc1)CCC(=O)[O-]
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)/p-1

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Potential Energy
Epot(MMFF94)=-2.12919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.24 g/mol  logS: -0.27758  SlogP: -0.8141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465079  Sterimol/B1: 2.81968  Sterimol/B2: 3.10743  Sterimol/B3: 4.04526
  Sterimol/B4: 4.61522  Sterimol/L: 16.7903 
 
 Surface and Volume Properties
  Accessible surface: 467.623  Positive charged surface: 320.208  Negative charged surface: 147.415  Volume: 215.5
  Hydrophobic surface: 278.638  Hydrophilic surface: 188.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00270529
ASINEX-ZINC02379754