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IBS-ZINC02195980

 MMsINC code: MMs01798821
Type: Neutral
Formula: C17H19N5O
SMILES:   o1c2c(ncnc2N2CCNCC2)c2cc3CCCCc3nc12
InChI:   InChI=1/C17H19N5O/c1-2-4-13-11(3-1)9-12-14-15(23-17(12)21-13)16(20-10-19-14)22-7-5-18-6-8-22/h9-10,18H,1-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.373 g/mol  logS: -4.29817  SlogP: 2.05934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249605  Sterimol/B1: 3.01313  Sterimol/B2: 3.2059  Sterimol/B3: 4.29214
  Sterimol/B4: 5.79188  Sterimol/L: 16.6941 
 
 Surface and Volume Properties
  Accessible surface: 543.143  Positive charged surface: 442.23  Negative charged surface: 94.2534  Volume: 290.5
  Hydrophobic surface: 399.612  Hydrophilic surface: 143.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01798822
IBS-ZINC02195980