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PUBCHEM-ZINC05488408

 MMsINC code: MMs03283877
Type: Ionized
Formula: C10H15N6O2+
SMILES:   O1C(CO)C([NH3+])CC1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H14N6O2/c11-5-1-7(18-6(5)2-17)16-4-15-8-9(12)13-3-14-10(8)16/h3-7,17H,1-2,11H2,(H2,12,13,14)/p+1/t5-,6+,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5958 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: 0.0807309  Sterimol/B1: 2.25766  Sterimol/B2: 2.43106  Sterimol/B3: 4.36065
  Sterimol/B4: 6.05087  Sterimol/L: 13.8627 
 
 Surface and Volume Properties
  Accessible surface: 454.553  Positive charged surface: 372.562  Negative charged surface: 81.9912  Volume: 225
  Hydrophobic surface: 183.283  Hydrophilic surface: 271.27
 
 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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Parent related molecule:


MMs03283876
PUBCHEM-ZINC05488408