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PUBCHEM-ZINC05423802

 MMsINC code: MMs03265435
Type: Neutral
Formula: C13H23N5O3
SMILES:   O=C1N=C(NC(N)=C1CC(C)C)NCCCC(N)C(O)=O
InChI:   InChI=1/C13H23N5O3/c1-7(2)6-8-10(15)17-13(18-11(8)19)16-5-3-4-9(14)12(20)21/h7,9H,3-6,14H2,1-2H3,(H,20,21)(H4,15,16,17,18,19)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=8.39902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.359 g/mol  logS: -2.20729  SlogP: -0.5297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425204  Sterimol/B1: 2.66109  Sterimol/B2: 3.32547  Sterimol/B3: 3.39606
  Sterimol/B4: 5.77101  Sterimol/L: 17.8383 
 
 Surface and Volume Properties
  Accessible surface: 560.045  Positive charged surface: 399.909  Negative charged surface: 160.136  Volume: 285.125
  Hydrophobic surface: 225.585  Hydrophilic surface: 334.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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: no related molecules available.