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ASINEX-ZINC04487045

 MMsINC code: MMs00340609
Type: Neutral
Formula: C10H13N3O2
SMILES:   OC(=O)c1cnc(nc1)N1CCCCC1
InChI:   InChI=1/C10H13N3O2/c14-9(15)8-6-11-10(12-7-8)13-4-2-1-3-5-13/h6-7H,1-5H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=39.4058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -1.54044  SlogP: 1.1651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416537  Sterimol/B1: 2.42512  Sterimol/B2: 2.67585  Sterimol/B3: 3.24883
  Sterimol/B4: 4.85853  Sterimol/L: 13.8295 
 
 Surface and Volume Properties
  Accessible surface: 407.241  Positive charged surface: 323.829  Negative charged surface: 83.4124  Volume: 194.5
  Hydrophobic surface: 280.133  Hydrophilic surface: 127.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00340610
ASINEX-ZINC04487045