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ASINEX-ZINC04966004

 MMsINC code: MMs00414896
Type: Neutral
Formula: C13H19N5O2
SMILES:   O=C(NCC(=O)N)C1CCN(CC1)c1nc(ccn1)C
InChI:   InChI=1/C13H19N5O2/c1-9-2-5-15-13(17-9)18-6-3-10(4-7-18)12(20)16-8-11(14)19/h2,5,10H,3-4,6-8H2,1H3,(H2,14,19)(H,16,20)

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Potential Energy
Epot(MMFF94)=53.7397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.328 g/mol  logS: -1.89027  SlogP: -0.39708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304742  Sterimol/B1: 2.3218  Sterimol/B2: 2.58024  Sterimol/B3: 3.42867
  Sterimol/B4: 6.51315  Sterimol/L: 17.1109 
 
 Surface and Volume Properties
  Accessible surface: 529.083  Positive charged surface: 403.537  Negative charged surface: 125.547  Volume: 263.875
  Hydrophobic surface: 346.57  Hydrophilic surface: 182.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.