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NCID-ZINC04775794

 MMsINC code: MMs02404332
Type: Neutral
Formula: C12H18N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1NCC
InChI:   InChI=1/C12H18N6O4/c1-2-14-12-17-6-9(13)15-4-16-10(6)18(12)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-21H,2-3H2,1H3,(H,14,17)(H2,13,15,16)/t5-,7+,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.314 g/mol  logS: -1.68809  SlogP: -1.4527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822251  Sterimol/B1: 2.83765  Sterimol/B2: 2.97459  Sterimol/B3: 3.64483
  Sterimol/B4: 8.53538  Sterimol/L: 14.0521 
 
 Surface and Volume Properties
  Accessible surface: 514.794  Positive charged surface: 418.49  Negative charged surface: 96.3042  Volume: 266.75
  Hydrophobic surface: 209.743  Hydrophilic surface: 305.051
 
 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.