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PUBCHEM-ZINC06069508

 MMsINC code: MMs03522411
Type: Neutral
Formula: C12H16IN3O5
SMILES:   ICC(=O)NCC1OC(N2C=C(C)C(=O)NC2=O)CC1O
InChI:   InChI=1/C12H16IN3O5/c1-6-5-16(12(20)15-11(6)19)10-2-7(17)8(21-10)4-14-9(18)3-13/h5,7-8,10,17H,2-4H2,1H3,(H,14,18)(H,15,19,20)/t7-,8+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.18 g/mol  logS: -2.47629  SlogP: -0.5309  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114063  Sterimol/B1: 2.4612  Sterimol/B2: 3.84889  Sterimol/B3: 5.09174
  Sterimol/B4: 6.95662  Sterimol/L: 16.8307 
 
 Surface and Volume Properties
  Accessible surface: 554.847  Positive charged surface: 315.079  Negative charged surface: 239.768  Volume: 282.375
  Hydrophobic surface: 356.325  Hydrophilic surface: 198.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.