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ACROSORGANICS-ZINC02169845

 MMsINC code: MMs00013150
Type: Ionized
Formula: C10H11IN5O3-
SMILES:   ICC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O
InChI:   InChI=1/C10H11IN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17H,1H2,(H2,12,13,14)/q-1/t4-,6-,7-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.134 g/mol  logS: -3.04501  SlogP: -0.0036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0755524  Sterimol/B1: 2.45701  Sterimol/B2: 3.72234  Sterimol/B3: 4.52625
  Sterimol/B4: 6.96436  Sterimol/L: 13.292 
 
 Surface and Volume Properties
  Accessible surface: 476.179  Positive charged surface: 263.825  Negative charged surface: 212.354  Volume: 246.875
  Hydrophobic surface: 237.028  Hydrophilic surface: 239.151
 
 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:


MMs00013149
ACROSORGANICS-ZINC02169845