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NIH-ZINC00804332

 MMsINC code: MMs02522293
Type: Neutral
Formula: C14H16N4O4
SMILES:   O(c1ccc(cc1)C(OCC)=O)c1nc(nc(OC)n1)NC
InChI:   InChI=1/C14H16N4O4/c1-4-21-11(19)9-5-7-10(8-6-9)22-14-17-12(15-2)16-13(18-14)20-3/h5-8H,4H2,1-3H3,(H,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.39459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.306 g/mol  logS: -4.59391  SlogP: 1.8909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570471  Sterimol/B1: 2.48501  Sterimol/B2: 3.5537  Sterimol/B3: 4.59653
  Sterimol/B4: 5.78874  Sterimol/L: 18.401 
 
 Surface and Volume Properties
  Accessible surface: 559.714  Positive charged surface: 420.021  Negative charged surface: 139.693  Volume: 282
  Hydrophobic surface: 402.149  Hydrophilic surface: 157.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.