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NCID-ZINC04159868

 MMsINC code: MMs02382961
Type: Neutral
Formula: C10H12IN5O5
SMILES:   Ic1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N
InChI:   InChI=1/C10H12IN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2-,4-,5+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.14 g/mol  logS: -2.25892  SlogP: -2.1157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114424  Sterimol/B1: 3.18765  Sterimol/B2: 4.48153  Sterimol/B3: 5.00027
  Sterimol/B4: 5.19233  Sterimol/L: 13.3215 
 
 Surface and Volume Properties
  Accessible surface: 494.703  Positive charged surface: 297.644  Negative charged surface: 197.059  Volume: 258.125
  Hydrophobic surface: 168.321  Hydrophilic surface: 326.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.