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PUBCHEM-ZINC05848785

 MMsINC code: MMs03415430
Type: Neutral
Formula: C13H20N4O
SMILES:   O1CCCC1CC1Cc2c(nc(nc2N)N)CC1
InChI:   InChI=1/C13H20N4O/c14-12-10-7-8(6-9-2-1-5-18-9)3-4-11(10)16-13(15)17-12/h8-9H,1-7H2,(H4,14,15,16,17)/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=4.30366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.33 g/mol  logS: -2.18921  SlogP: 1.31494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475756  Sterimol/B1: 2.9943  Sterimol/B2: 3.02712  Sterimol/B3: 4.05912
  Sterimol/B4: 5.55061  Sterimol/L: 14.6415 
 
 Surface and Volume Properties
  Accessible surface: 469.009  Positive charged surface: 388.21  Negative charged surface: 80.7989  Volume: 244.25
  Hydrophobic surface: 299.551  Hydrophilic surface: 169.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.