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PUBCHEM-ZINC05838514

 MMsINC code: MMs03409403
Type: Neutral
Formula: C14H22N6O3
SMILES:   O1C(CO)C(O)C(NCCCC)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C14H22N6O3/c1-2-3-4-16-9-11(22)8(5-21)23-14(9)20-7-19-10-12(15)17-6-18-13(10)20/h6-9,11,14,16,21-22H,2-5H2,1H3,(H2,15,17,18)/t8-,9-,11+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.369 g/mol  logS: -1.97636  SlogP: -0.4871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100739  Sterimol/B1: 3.26893  Sterimol/B2: 3.43935  Sterimol/B3: 6.70183
  Sterimol/B4: 7.04098  Sterimol/L: 13.537 
 
 Surface and Volume Properties
  Accessible surface: 574.493  Positive charged surface: 454.859  Negative charged surface: 119.635  Volume: 300.375
  Hydrophobic surface: 298.997  Hydrophilic surface: 275.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.