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PUBCHEM-ZINC05963137

 MMsINC code: MMs03463466
Type: Ionized
Formula: C10H12N5O2-
SMILES:   O=C([O-])C(NC1=NC=NC2=NC=NC12)C(C)C
InChI:   InChI=1/C10H13N5O2/c1-5(2)6(10(16)17)15-9-7-8(12-3-11-7)13-4-14-9/h3-7H,1-2H3,(H,16,17)(H,11,12,13,14,15)/p-1/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.239 g/mol  logS: -2.3814  SlogP: -1.4001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199619  Sterimol/B1: 2.52553  Sterimol/B2: 2.93735  Sterimol/B3: 5.26486
  Sterimol/B4: 5.97372  Sterimol/L: 11.3945 
 
 Surface and Volume Properties
  Accessible surface: 420.605  Positive charged surface: 270.23  Negative charged surface: 150.375  Volume: 213
  Hydrophobic surface: 175.543  Hydrophilic surface: 245.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03463465
PUBCHEM-ZINC05963137