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ACROSORGANICS-ZINC03804505

 MMsINC code: MMs00015101
Type: Neutral
Formula: C7H15N3O2
SMILES:   OC(=O)C(N)CCCNC(=N)C
InChI:   InChI=1/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=18.5714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.216 g/mol  logS: -0.06197  SlogP: -0.23473  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0582938  Sterimol/B1: 2.60643  Sterimol/B2: 3.02118  Sterimol/B3: 3.36356
  Sterimol/B4: 3.7778  Sterimol/L: 13.485 
 
 Surface and Volume Properties
  Accessible surface: 397.252  Positive charged surface: 272.709  Negative charged surface: 124.543  Volume: 172.625
  Hydrophobic surface: 182.438  Hydrophilic surface: 214.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.