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PUBCHEM-ZINC06437904

 MMsINC code: MMs03728405
Type: Neutral
Formula: C12H18N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CN(C)C(N)c2cc1
InChI:   InChI=1/C12H18N4O4/c1-15-5-14-11-6(10(15)13)2-3-16(11)12-9(19)8(18)7(4-17)20-12/h2-3,5,7-10,12,17-19H,4,13H2,1H3/t7-,8+,9-,10+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.3 g/mol  logS: 0.6204  SlogP: -1.1469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761006  Sterimol/B1: 2.54698  Sterimol/B2: 3.09345  Sterimol/B3: 4.48053
  Sterimol/B4: 5.26874  Sterimol/L: 14.1413 
 
 Surface and Volume Properties
  Accessible surface: 489.13  Positive charged surface: 378.645  Negative charged surface: 110.485  Volume: 253
  Hydrophobic surface: 253.572  Hydrophilic surface: 235.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.