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NCID-ZINC04769099

 MMsINC code: MMs02401832
Type: Neutral
Formula: C12H16N4O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(OC)nc(OC)c2nc1
InChI:   InChI=1/C12H16N4O6/c1-20-10-6-9(14-12(15-10)21-2)16(4-13-6)11-8(19)7(18)5(3-17)22-11/h4-5,7-8,11,17-19H,3H2,1-2H3/t5-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.282 g/mol  logS: -1.9443  SlogP: -1.4495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457665  Sterimol/B1: 2.46313  Sterimol/B2: 2.85512  Sterimol/B3: 3.75123
  Sterimol/B4: 6.90125  Sterimol/L: 14.1858 
 
 Surface and Volume Properties
  Accessible surface: 517.023  Positive charged surface: 409.965  Negative charged surface: 107.058  Volume: 263.5
  Hydrophobic surface: 285.418  Hydrophilic surface: 231.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02401833
NCID-ZINC04769099