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IBS-ZINC00074290

 MMsINC code: MMs01729412
Type: Neutral
Formula: C17H19N5O
SMILES:   O1CCCC1CNc1ncnc2n(ncc12)-c1cc(ccc1)C
InChI:   InChI=1/C17H19N5O/c1-12-4-2-5-13(8-12)22-17-15(10-21-22)16(19-11-20-17)18-9-14-6-3-7-23-14/h2,4-5,8,10-11,14H,3,6-7,9H2,1H3,(H,18,19,20)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.373 g/mol  logS: -4.32949  SlogP: 2.71482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194046  Sterimol/B1: 2.43165  Sterimol/B2: 2.56786  Sterimol/B3: 3.46312
  Sterimol/B4: 6.77985  Sterimol/L: 18.7106 
 
 Surface and Volume Properties
  Accessible surface: 580.369  Positive charged surface: 420.971  Negative charged surface: 153.863  Volume: 301
  Hydrophobic surface: 489.02  Hydrophilic surface: 91.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.