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PUBCHEM-ZINC05941224

 MMsINC code: MMs03454294
Type: Ionized
Formula: C10H15N6O2+
SMILES:   O1C(n2c3ncnc(N)c3nc2)C([NH3+])CC1CO
InChI:   InChI=1/C10H14N6O2/c11-6-1-5(2-17)18-10(6)16-4-15-7-8(12)13-3-14-9(7)16/h3-6,10,17H,1-2,11H2,(H2,12,13,14)/p+1/t5-,6+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.27 g/mol  logS: -1.2365  SlogP: -1.6057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729493  Sterimol/B1: 2.71971  Sterimol/B2: 2.95616  Sterimol/B3: 3.48226
  Sterimol/B4: 5.77873  Sterimol/L: 13.0799 
 
 Surface and Volume Properties
  Accessible surface: 444.714  Positive charged surface: 361.408  Negative charged surface: 83.3065  Volume: 225.125
  Hydrophobic surface: 178.121  Hydrophilic surface: 266.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs03454293
PUBCHEM-ZINC05941224