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ANALYTICONDISCOVERY-ZINC05399754

 MMsINC code: MMs00036371
Type: Neutral
Formula: C21H21N5O
SMILES:   O=C1N2C(C3CC(CN(C3)Cc3ncccc3)C2)=C(C=C1)c1cncnc1
InChI:   InChI=1/C21H21N5O/c27-20-5-4-19(17-8-22-14-23-9-17)21-16-7-15(11-26(20)21)10-25(12-16)13-18-3-1-2-6-24-18/h1-6,8-9,14-16H,7,10-13H2/t15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.433 g/mol  logS: -2.45633  SlogP: 2.3994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.484055  Sterimol/B1: 2.21423  Sterimol/B2: 4.71048  Sterimol/B3: 5.18733
  Sterimol/B4: 8.97851  Sterimol/L: 11.9226 
 
 Surface and Volume Properties
  Accessible surface: 543.099  Positive charged surface: 401.437  Negative charged surface: 141.662  Volume: 342.25
  Hydrophobic surface: 433.841  Hydrophilic surface: 109.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00036372
ANALYTICONDISCOVERY-ZINC05399754