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IFLAB-ZINC03866531

 MMsINC code: MMs02005975
Type: Ionized
Formula: C11H14N3O3-
SMILES:   O=C(NC1CCCCC1)c1nc[nH]c1C(=O)[O-]
InChI:   InChI=1/C11H15N3O3/c15-10(14-7-4-2-1-3-5-7)8-9(11(16)17)13-6-12-8/h6-7H,1-5H2,(H,12,13)(H,14,15)(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=5.8572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.251 g/mol  logS: -2.14206  SlogP: -0.1643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881268  Sterimol/B1: 2.44399  Sterimol/B2: 2.83431  Sterimol/B3: 4.089
  Sterimol/B4: 5.78415  Sterimol/L: 13.9884 
 
 Surface and Volume Properties
  Accessible surface: 445.14  Positive charged surface: 313.6  Negative charged surface: 131.54  Volume: 215.5
  Hydrophobic surface: 283.093  Hydrophilic surface: 162.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs02005974
IFLAB-ZINC03866531