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CHEMDIV-ZINC03666899

 MMsINC code: MMs00916252
Type: Neutral
Formula: C16H19N7O4
SMILES:   o1nc(N)c(n1)-n1nnc(C(OCC)=O)c1CNCC(O)c1ccccc1
InChI:   InChI=1/C16H19N7O4/c1-2-26-16(25)13-11(23(22-19-13)15-14(17)20-27-21-15)8-18-9-12(24)10-6-4-3-5-7-10/h3-7,12,18,24H,2,8-9H2,1H3,(H2,17,20)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.373 g/mol  logS: -2.36226  SlogP: 0.5943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037485  Sterimol/B1: 2.56409  Sterimol/B2: 3.21279  Sterimol/B3: 3.2839
  Sterimol/B4: 11.771  Sterimol/L: 16.5622 
 
 Surface and Volume Properties
  Accessible surface: 639.06  Positive charged surface: 401.461  Negative charged surface: 237.599  Volume: 334
  Hydrophobic surface: 341.141  Hydrophilic surface: 297.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.