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SIAL-ZINC04557120

 MMsINC code: MMs03922930
Type: Neutral
Formula: C14H18N5O6P
SMILES:   P1(OC2CC(OC2CO1)n1c2ncnc(NC(=O)CCC)c2nc1)(O)=O
InChI:   InChI=1/C14H18N5O6P/c1-2-3-10(20)18-13-12-14(16-6-15-13)19(7-17-12)11-4-8-9(24-11)5-23-26(21,22)25-8/h6-9,11H,2-5H2,1H3,(H,21,22)(H,15,16,18,20)/t8-,9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.301 g/mol  logS: -3.05669  SlogP: 0.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03209  Sterimol/B1: 3.22491  Sterimol/B2: 3.78818  Sterimol/B3: 4.01542
  Sterimol/B4: 6.53988  Sterimol/L: 18.7989 
 
 Surface and Volume Properties
  Accessible surface: 601.091  Positive charged surface: 436.26  Negative charged surface: 164.831  Volume: 313.625
  Hydrophobic surface: 328.735  Hydrophilic surface: 272.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03922931
SIAL-ZINC04557120