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NCID-ZINC01659885

 MMsINC code: MMs02297384
Type: Neutral
Formula: C15H21N5O
SMILES:   O=C(NCCN(CC)CC)c1cc2c(nc1N)ccnc2
InChI:   InChI=1/C15H21N5O/c1-3-20(4-2)8-7-18-15(21)12-9-11-10-17-6-5-13(11)19-14(12)16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,16,19)(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.367 g/mol  logS: -1.44586  SlogP: 1.2836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393307  Sterimol/B1: 2.3066  Sterimol/B2: 2.40601  Sterimol/B3: 4.86107
  Sterimol/B4: 7.01129  Sterimol/L: 16.9564 
 
 Surface and Volume Properties
  Accessible surface: 553.078  Positive charged surface: 417.715  Negative charged surface: 130.232  Volume: 286.125
  Hydrophobic surface: 372.17  Hydrophilic surface: 180.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02297385
NCID-ZINC01659885