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PUBCHEM-ZINC05853053

 MMsINC code: MMs03417962
Type: Neutral
Formula: C18H22N6O3
SMILES:   O(C)c1cc(NCc2cnc3nc(nc(N)c3c2COC)N)ccc1OC
InChI:   InChI=1/C18H22N6O3/c1-25-9-12-10(8-22-17-15(12)16(19)23-18(20)24-17)7-21-11-4-5-13(26-2)14(6-11)27-3/h4-6,8,21H,7,9H2,1-3H3,(H4,19,20,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.413 g/mol  logS: -4.24942  SlogP: 2.4977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122616  Sterimol/B1: 2.46205  Sterimol/B2: 3.52118  Sterimol/B3: 5.57341
  Sterimol/B4: 8.34188  Sterimol/L: 18.7667 
 
 Surface and Volume Properties
  Accessible surface: 638.856  Positive charged surface: 507.712  Negative charged surface: 125.609  Volume: 344.875
  Hydrophobic surface: 407.975  Hydrophilic surface: 230.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.