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PUBCHEM-ZINC04477893

MMsINC code: MMs03124974

Type: Neutral
Formula: C14H19N7O3
SMILES:   O(C(=O)c1ncn2c1N=NC(C(=O)N1CCN(CC1)C)=C2N)CC
InChI:   InChI=1/C14H19N7O3/c1-3-24-14(23)10-12-18-17-9(11(15)21(12)8-16-10)13(22)20-6-4-19(2)5-7-20/h8H,3-7,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.352 g/mol  logS: -1.77156  SlogP: 0.0159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481717  Sterimol/B1: 2.89701  Sterimol/B2: 3.43182  Sterimol/B3: 4.14322
  Sterimol/B4: 5.97708  Sterimol/L: 18.1778 
 
 Surface and Volume Properties
  Accessible surface: 579.469  Positive charged surface: 430.824  Negative charged surface: 148.645  Volume: 298.75
  Hydrophobic surface: 422.136  Hydrophilic surface: 157.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03124975
PUBCHEM-ZINC04477893