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PUBCHEM-ZINC06032450

 MMsINC code: MMs03505175
Type: Neutral
Formula: C8H13N3O3
SMILES:   O=C1NC(CC1)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C8H13N3O3/c1-4(7(9)13)10-8(14)5-2-3-6(12)11-5/h4-5H,2-3H2,1H3,(H2,9,13)(H,10,14)(H,11,12)/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=34.5288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.21 g/mol  logS: -0.77398  SlogP: -1.745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106265  Sterimol/B1: 2.13385  Sterimol/B2: 2.6067  Sterimol/B3: 4.26619
  Sterimol/B4: 4.55155  Sterimol/L: 13.0176 
 
 Surface and Volume Properties
  Accessible surface: 398.789  Positive charged surface: 259.233  Negative charged surface: 139.556  Volume: 181.625
  Hydrophobic surface: 163.122  Hydrophilic surface: 235.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.