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IFLAB-ZINC02719602

 MMsINC code: MMs02001371
Type: Neutral
Formula: C16H17N5O2
SMILES:   O(C(=O)c1ccc(Nc2ncnc3[nH]cnc23)cc1)CCCC
InChI:   InChI=1/C16H17N5O2/c1-2-3-8-23-16(22)11-4-6-12(7-5-11)21-15-13-14(18-9-17-13)19-10-20-15/h4-7,9-10H,2-3,8H2,1H3,(H2,17,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.345 g/mol  logS: -4.82945  SlogP: 3.0534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160298  Sterimol/B1: 2.51225  Sterimol/B2: 2.73729  Sterimol/B3: 3.41117
  Sterimol/B4: 6.69045  Sterimol/L: 19.8755 
 
 Surface and Volume Properties
  Accessible surface: 585.512  Positive charged surface: 430.98  Negative charged surface: 154.532  Volume: 293.625
  Hydrophobic surface: 396.534  Hydrophilic surface: 188.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.