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CHEMBRIDGE-ZINC02846702

 MMsINC code: MMs00726200
Type: Neutral
Formula: C16H21N5O3
SMILES:   O(C)c1cc(OC)ccc1Nc1nc(nc(OCC)n1)NCC=C
InChI:   InChI=1/C16H21N5O3/c1-5-9-17-14-19-15(21-16(20-14)24-6-2)18-12-8-7-11(22-3)10-13(12)23-4/h5,7-8,10H,1,6,9H2,2-4H3,(H2,17,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.55119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.376 g/mol  logS: -4.64678  SlogP: 2.629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425236  Sterimol/B1: 2.02916  Sterimol/B2: 2.44065  Sterimol/B3: 4.47471
  Sterimol/B4: 10.8958  Sterimol/L: 18.1614 
 
 Surface and Volume Properties
  Accessible surface: 621.237  Positive charged surface: 470.086  Negative charged surface: 151.151  Volume: 320.125
  Hydrophobic surface: 411.285  Hydrophilic surface: 209.952
 
 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.