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NCID-ZINC04975001

 MMsINC code: MMs02423066
Type: Neutral
Formula: C11H21N3O2
SMILES:   O\N=C/1\CCCCN(CCCC\C\1=N\O)C
InChI:   InChI=1/C11H21N3O2/c1-14-8-4-2-6-10(12-15)11(13-16)7-3-5-9-14/h15-16H,2-9H2,1H3/b12-10+,13-11+

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Potential Energy
Epot(MMFF94)=95.7735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.308 g/mol  logS: -0.50133  SlogP: 1.9328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.402904  Sterimol/B1: 3.82984  Sterimol/B2: 3.86261  Sterimol/B3: 4.6673
  Sterimol/B4: 5.47168  Sterimol/L: 10.3834 
 
 Surface and Volume Properties
  Accessible surface: 423.323  Positive charged surface: 336.51  Negative charged surface: 86.8125  Volume: 228
  Hydrophobic surface: 292.364  Hydrophilic surface: 130.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02423067
NCID-ZINC04975001