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PUBCHEM-ZINC05975141

 MMsINC code: MMs03470814
Type: Neutral
Formula: C14H18N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2nccc(NC3CC3)c2nc1
InChI:   InChI=1/C14H18N4O4/c19-5-9-11(20)12(21)14(22-9)18-6-16-10-8(17-7-1-2-7)3-4-15-13(10)18/h3-4,6-7,9,11-12,14,19-21H,1-2,5H2,(H,15,17)/t9-,11-,12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.322 g/mol  logS: -1.59094  SlogP: -0.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393389  Sterimol/B1: 2.42441  Sterimol/B2: 3.31862  Sterimol/B3: 3.61079
  Sterimol/B4: 6.07068  Sterimol/L: 16.1849 
 
 Surface and Volume Properties
  Accessible surface: 549.033  Positive charged surface: 417.118  Negative charged surface: 131.915  Volume: 279
  Hydrophobic surface: 316.108  Hydrophilic surface: 232.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03470815
PUBCHEM-ZINC05975141