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PUBCHEM-ZINC04772019

 MMsINC code: MMs03168640
Type: Ionized
Formula: C13H12IN4O4-
SMILES:   Ic1c2-c3n(ccn3)C=Nc2n(c1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C13H12IN4O4/c14-6-3-18(13-10(21)9(20)7(4-19)22-13)12-8(6)11-15-1-2-17(11)5-16-12/h1-3,5,7,9-10,13,19-20H,4H2/q-1/t7-,9+,10+,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.167 g/mol  logS: -2.40161  SlogP: 0.6229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093792  Sterimol/B1: 3.97849  Sterimol/B2: 4.43787  Sterimol/B3: 4.66756
  Sterimol/B4: 5.93103  Sterimol/L: 15.0918 
 
 Surface and Volume Properties
  Accessible surface: 524.195  Positive charged surface: 283.626  Negative charged surface: 240.569  Volume: 278.25
  Hydrophobic surface: 332.422  Hydrophilic surface: 191.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03168639
PUBCHEM-ZINC04772019