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IFLAB-ZINC04355078

MMsINC code: MMs02046140

Type: Neutral
Formula: C15H17N5O
SMILES:   OC(CNc1ncnc2n(ncc12)-c1ccc(cc1)C)C
InChI:   InChI=1/C15H17N5O/c1-10-3-5-12(6-4-10)20-15-13(8-19-20)14(17-9-18-15)16-7-11(2)21/h3-6,8-9,11,21H,7H2,1-2H3,(H,16,17,18)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.8763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.335 g/mol  logS: -3.75914  SlogP: 1.91662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154385  Sterimol/B1: 2.55131  Sterimol/B2: 2.71662  Sterimol/B3: 4.29196
  Sterimol/B4: 4.43277  Sterimol/L: 18.2581 
 
 Surface and Volume Properties
  Accessible surface: 546.592  Positive charged surface: 379.502  Negative charged surface: 160.839  Volume: 275.25
  Hydrophobic surface: 399.759  Hydrophilic surface: 146.833
 
 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.