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NANOSIN-ZINC01879173

 MMsINC code: MMs02199401
Type: Neutral
Formula: C16H16N4O4
SMILES:   O(C)c1cc(ccc1O)\C=N\NC(=O)CNC(=O)c1ncccc1
InChI:   InChI=1/C16H16N4O4/c1-24-14-8-11(5-6-13(14)21)9-19-20-15(22)10-18-16(23)12-4-2-3-7-17-12/h2-9,21H,10H2,1H3,(H,18,23)(H,20,22)/b19-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.328 g/mol  logS: -2.29393  SlogP: 0.6759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00306463  Sterimol/B1: 2.36412  Sterimol/B2: 2.42659  Sterimol/B3: 2.43251
  Sterimol/B4: 6.4934  Sterimol/L: 20.7075 
 
 Surface and Volume Properties
  Accessible surface: 612.812  Positive charged surface: 419.606  Negative charged surface: 193.205  Volume: 301.125
  Hydrophobic surface: 402.267  Hydrophilic surface: 210.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.