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PUBCHEM-ZINC01588043

 MMsINC code: MMs02815470
Type: Neutral
Formula: C14H24N6O2
SMILES:   OC(CN(CCCC)CCO)Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C14H24N6O2/c1-2-3-4-19(5-6-21)7-11(22)8-20-10-18-12-13(15)16-9-17-14(12)20/h9-11,21-22H,2-8H2,1H3,(H2,15,16,17)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.386 g/mol  logS: -1.9351  SlogP: 0.1302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126865  Sterimol/B1: 2.42438  Sterimol/B2: 2.4318  Sterimol/B3: 5.54136
  Sterimol/B4: 7.93577  Sterimol/L: 16.0168 
 
 Surface and Volume Properties
  Accessible surface: 585.034  Positive charged surface: 479.303  Negative charged surface: 105.732  Volume: 301.75
  Hydrophobic surface: 333.016  Hydrophilic surface: 252.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02815471
PUBCHEM-ZINC01588043