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NCID-ZINC01727046

 MMsINC code: MMs02350683
Type: Neutral
Formula: C7H15N3O2
SMILES:   OC(=O)CCCCCNC(N)=N
InChI:   InChI=1/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)

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Potential Energy
Epot(MMFF94)=-41.6824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.216 g/mol  logS: -0.39415  SlogP: 0.11447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250272  Sterimol/B1: 2.37495  Sterimol/B2: 2.37587  Sterimol/B3: 2.7222
  Sterimol/B4: 3.66491  Sterimol/L: 14.8847 
 
 Surface and Volume Properties
  Accessible surface: 403.937  Positive charged surface: 295.792  Negative charged surface: 108.146  Volume: 172.125
  Hydrophobic surface: 156.202  Hydrophilic surface: 247.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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.