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PUBCHEM-ZINC05833992

 MMsINC code: MMs03406967
Type: Neutral
Formula: C14H22N6O3
SMILES:   O1C(CO)C(NC(C)(C)C)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C14H22N6O3/c1-14(2,3)19-8-7(4-21)23-13(10(8)22)20-6-18-9-11(15)16-5-17-12(9)20/h5-8,10,13,19,21-22H,4H2,1-3H3,(H2,15,16,17)/t7-,8-,10+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.369 g/mol  logS: -1.91379  SlogP: -0.4887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814977  Sterimol/B1: 2.94767  Sterimol/B2: 3.81619  Sterimol/B3: 4.61989
  Sterimol/B4: 6.30154  Sterimol/L: 15.4033 
 
 Surface and Volume Properties
  Accessible surface: 550.091  Positive charged surface: 412.804  Negative charged surface: 137.286  Volume: 298.5
  Hydrophobic surface: 243.677  Hydrophilic surface: 306.414
 
 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


MMs03406968
PUBCHEM-ZINC05833992