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FDA-ZINC01530635

 MMsINC code: MMs01725508
Type: Neutral
Formula: C14H19N5O4
SMILES:   O(C(=O)C)CC(CCn1c2nc(ncc2nc1)N)COC(=O)C
InChI:   InChI=1/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.337 g/mol  logS: -2.79773  SlogP: 0.8074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12902  Sterimol/B1: 1.97356  Sterimol/B2: 3.31037  Sterimol/B3: 4.92951
  Sterimol/B4: 10.5505  Sterimol/L: 14.5228 
 
 Surface and Volume Properties
  Accessible surface: 603.549  Positive charged surface: 436.977  Negative charged surface: 166.572  Volume: 293.625
  Hydrophobic surface: 382.528  Hydrophilic surface: 221.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.