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NCID-ZINC05086265

 MMsINC code: MMs02439312
Type: Neutral
Formula: C14H19N5O2
SMILES:   O(C)C1(OC)CC(=CCC1)CNc1ncnc2[nH]cnc12
InChI:   InChI=1/C14H19N5O2/c1-20-14(21-2)5-3-4-10(6-14)7-15-12-11-13(17-8-16-11)19-9-18-12/h4,8-9H,3,5-7H2,1-2H3,(H2,15,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.339 g/mol  logS: -2.55076  SlogP: 1.8642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135013  Sterimol/B1: 2.59356  Sterimol/B2: 3.09154  Sterimol/B3: 5.41296
  Sterimol/B4: 5.7108  Sterimol/L: 13.8663 
 
 Surface and Volume Properties
  Accessible surface: 533.005  Positive charged surface: 455.188  Negative charged surface: 77.8166  Volume: 276.5
  Hydrophobic surface: 375.733  Hydrophilic surface: 157.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.