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NIH-ZINC03912263

 MMsINC code: MMs02526125
Type: Neutral
Formula: C16H19N5O2
SMILES:   OCCN(CCO)c1ncnc2n(ncc12)-c1cc(ccc1)C
InChI:   InChI=1/C16H19N5O2/c1-12-3-2-4-13(9-12)21-16-14(10-19-21)15(17-11-18-16)20(5-7-22)6-8-23/h2-4,9-11,22-23H,5-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.361 g/mol  logS: -3.36034  SlogP: 0.91492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736505  Sterimol/B1: 2.41537  Sterimol/B2: 3.28754  Sterimol/B3: 4.62008
  Sterimol/B4: 6.05111  Sterimol/L: 16.4947 
 
 Surface and Volume Properties
  Accessible surface: 552.605  Positive charged surface: 408.492  Negative charged surface: 141.577  Volume: 297.875
  Hydrophobic surface: 398.907  Hydrophilic surface: 153.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.