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NIH-ZINC00203311

 MMsINC code: MMs02520396
Type: Neutral
Formula: C14H19N5O2
SMILES:   O(C)c1cc2c(nc(nc2N)N2CCNCC2)cc1OC
InChI:   InChI=1/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.339 g/mol  logS: -2.71225  SlogP: 0.6388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276923  Sterimol/B1: 2.87376  Sterimol/B2: 3.26416  Sterimol/B3: 3.3621
  Sterimol/B4: 7.51244  Sterimol/L: 15.4693 
 
 Surface and Volume Properties
  Accessible surface: 531.429  Positive charged surface: 456.352  Negative charged surface: 68.8248  Volume: 273.5
  Hydrophobic surface: 378.033  Hydrophilic surface: 153.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02520397
NIH-ZINC00203311