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PUBCHEM-ZINC00534658

 MMsINC code: MMs02700416
Type: Neutral
Formula: C16H20N4O
SMILES:   O(CC)c1cc2c3ncnc(NC(CC)C)c3[nH]c2cc1
InChI:   InChI=1/C16H20N4O/c1-4-10(3)19-16-15-14(17-9-18-16)12-8-11(21-5-2)6-7-13(12)20-15/h6-10,20H,4-5H2,1-3H3,(H,17,18,19)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.363 g/mol  logS: -3.73462  SlogP: 3.7202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395449  Sterimol/B1: 2.24296  Sterimol/B2: 2.55491  Sterimol/B3: 5.27344
  Sterimol/B4: 6.88468  Sterimol/L: 17.7542 
 
 Surface and Volume Properties
  Accessible surface: 559.803  Positive charged surface: 391.709  Negative charged surface: 162.392  Volume: 286.875
  Hydrophobic surface: 399.739  Hydrophilic surface: 160.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.