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CHEMDIV-ZINC04117745

 MMsINC code: MMs00927728
Type: Neutral
Formula: C14H21N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N(CC)CC)c2nc1
InChI:   InChI=1/C14H21N5O4/c1-3-18(4-2)12-9-13(16-6-15-12)19(7-17-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,3-5H2,1-2H3/t8-,10+,11+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.353 g/mol  logS: -1.82363  SlogP: -0.6205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108303  Sterimol/B1: 2.37161  Sterimol/B2: 3.9958  Sterimol/B3: 5.85848
  Sterimol/B4: 6.21728  Sterimol/L: 14.5424 
 
 Surface and Volume Properties
  Accessible surface: 554.476  Positive charged surface: 426.337  Negative charged surface: 128.139  Volume: 295.5
  Hydrophobic surface: 292.951  Hydrophilic surface: 261.525
 
 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


MMs00927729
CHEMDIV-ZINC04117745