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ASINEX-ZINC04487045

 MMsINC code: MMs00340610
Type: Ionized
Formula: C10H12N3O2-
SMILES:   O=C([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)/p-1

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Potential Energy
Epot(MMFF94)=-6.60328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.225 g/mol  logS: -1.80089  SlogP: -0.1696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552237  Sterimol/B1: 2.47751  Sterimol/B2: 2.94991  Sterimol/B3: 3.05773
  Sterimol/B4: 4.78604  Sterimol/L: 12.9865 
 
 Surface and Volume Properties
  Accessible surface: 403.498  Positive charged surface: 297.645  Negative charged surface: 105.852  Volume: 193.125
  Hydrophobic surface: 276.196  Hydrophilic surface: 127.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00340609
ASINEX-ZINC04487045