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BACHEM-ZINC04899711

 MMsINC code: MMs00485230
Type: Neutral
Formula: C7H11N3O3
SMILES:   O=C1NCC(=O)NC1CCC(=O)N
InChI:   InChI=1/C7H11N3O3/c8-5(11)2-1-4-7(13)9-3-6(12)10-4/h4H,1-3H2,(H2,8,11)(H,9,13)(H,10,12)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=50.7907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.183 g/mol  logS: -0.44677  SlogP: -2.1335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120968  Sterimol/B1: 2.5396  Sterimol/B2: 3.85918  Sterimol/B3: 4.08084
  Sterimol/B4: 4.70493  Sterimol/L: 11.617 
 
 Surface and Volume Properties
  Accessible surface: 363.705  Positive charged surface: 245.865  Negative charged surface: 117.84  Volume: 161.125
  Hydrophobic surface: 107.392  Hydrophilic surface: 256.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.