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NCID-ZINC01606175

 MMsINC code: MMs02258190
Type: Neutral
Formula: C13H17N5O3
SMILES:   O(C)c1c(OC)cc(Nc2nc(ncc2N)N)cc1OC
InChI:   InChI=1/C13H17N5O3/c1-19-9-4-7(5-10(20-2)11(9)21-3)17-12-8(14)6-16-13(15)18-12/h4-6H,14H2,1-3H3,(H3,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.311 g/mol  logS: -2.41396  SlogP: 1.4104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829203  Sterimol/B1: 1.969  Sterimol/B2: 2.60272  Sterimol/B3: 4.02905
  Sterimol/B4: 8.88605  Sterimol/L: 14.1633 
 
 Surface and Volume Properties
  Accessible surface: 520.341  Positive charged surface: 443.239  Negative charged surface: 77.1018  Volume: 268.125
  Hydrophobic surface: 337.397  Hydrophilic surface: 182.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: no related molecules available.