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NCID-ZINC01761456

 MMsINC code: MMs02367521
Type: Ionized
Formula: C11H16N3O3-
SMILES:   O=C1NC(=NC=C1C)NCCCCCC(=O)[O-]
InChI:   InChI=1/C11H17N3O3/c1-8-7-13-11(14-10(8)17)12-6-4-2-3-5-9(15)16/h7H,2-6H2,1H3,(H,15,16)(H2,12,13,14,17)/p-1

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Potential Energy
Epot(MMFF94)=-28.9392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.267 g/mol  logS: -1.26829  SlogP: -0.7241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151621  Sterimol/B1: 2.37381  Sterimol/B2: 2.38064  Sterimol/B3: 3.15689
  Sterimol/B4: 4.38875  Sterimol/L: 17.7524 
 
 Surface and Volume Properties
  Accessible surface: 490.955  Positive charged surface: 333.769  Negative charged surface: 157.186  Volume: 229
  Hydrophobic surface: 282.607  Hydrophilic surface: 208.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02367520
NCID-ZINC01761456