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IBS-ZINC02354619

 MMsINC code: MMs01841490
Type: Neutral
Formula: C21H24N7+
SMILES:   [nH+]1ccccc1N1CCN(CC1)C=1n2nc3nc(cc(c3c2N=C(C=1)C)C)C
InChI:   InChI=1/C21H23N7/c1-14-12-15(2)23-20-19(14)21-24-16(3)13-18(28(21)25-20)27-10-8-26(9-11-27)17-6-4-5-7-22-17/h4-7,12-13H,8-11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.472 g/mol  logS: -4.67548  SlogP: 2.58884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525465  Sterimol/B1: 3.50008  Sterimol/B2: 4.08422  Sterimol/B3: 6.38012
  Sterimol/B4: 6.88044  Sterimol/L: 18.0545 
 
 Surface and Volume Properties
  Accessible surface: 661.62  Positive charged surface: 475.412  Negative charged surface: 181.284  Volume: 373.375
  Hydrophobic surface: 554.413  Hydrophilic surface: 107.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01841491
IBS-ZINC02354619