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NCID-ZINC04758487

 MMsINC code: MMs02400766
Type: Neutral
Formula: C10H12IN5O4
SMILES:   Ic1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C10H12IN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5+,6-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.141 g/mol  logS: -2.55594  SlogP: -1.2799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841888  Sterimol/B1: 3.22489  Sterimol/B2: 3.5548  Sterimol/B3: 3.79482
  Sterimol/B4: 6.21798  Sterimol/L: 14.0278 
 
 Surface and Volume Properties
  Accessible surface: 509.803  Positive charged surface: 316.419  Negative charged surface: 193.384  Volume: 254.625
  Hydrophobic surface: 238.682  Hydrophilic surface: 271.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02400767
NCID-ZINC04758487