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IBS-ZINC00538698

 MMsINC code: MMs01750175
Type: Neutral
Formula: C15H17N5O2
SMILES:   O=C1Nc2n(nc(n2)NC(=O)CCC)C(C1)c1ccccc1
InChI:   InChI=1/C15H17N5O2/c1-2-6-12(21)16-14-18-15-17-13(22)9-11(20(15)19-14)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H2,16,17,18,19,21,22)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.334 g/mol  logS: -4.00806  SlogP: 2.0438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814745  Sterimol/B1: 3.97596  Sterimol/B2: 4.01914  Sterimol/B3: 4.06378
  Sterimol/B4: 5.53122  Sterimol/L: 16.0763 
 
 Surface and Volume Properties
  Accessible surface: 540.752  Positive charged surface: 347.285  Negative charged surface: 193.467  Volume: 280.125
  Hydrophobic surface: 350.313  Hydrophilic surface: 190.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.