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NCID-ZINC05049019

 MMsINC code: MMs02432964
Type: Neutral
Formula: C11H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NO)c2cc1
InChI:   InChI=1/C11H14N4O5/c16-3-6-7(17)8(18)11(20-6)15-2-1-5-9(14-19)12-4-13-10(5)15/h1-2,4,6-8,11,16-19H,3H2,(H,12,13,14)/t6-,7+,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: -1.10883  SlogP: -1.0606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831047  Sterimol/B1: 2.41559  Sterimol/B2: 3.65012  Sterimol/B3: 3.6836
  Sterimol/B4: 6.18267  Sterimol/L: 14.8845 
 
 Surface and Volume Properties
  Accessible surface: 480.886  Positive charged surface: 347.481  Negative charged surface: 128.392  Volume: 238.25
  Hydrophobic surface: 190.031  Hydrophilic surface: 290.855
 
 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.