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ANALYTICONDISCOVERY-ZINC04260095

 MMsINC code: MMs00034236
Type: Neutral
Formula: C8H13N3O2
SMILES:   O=C1N2C(CNCC2)C(=O)NC1C
InChI:   InChI=1/C8H13N3O2/c1-5-8(13)11-3-2-9-4-6(11)7(12)10-5/h5-6,9H,2-4H2,1H3,(H,10,12)/t5-,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -0.22152  SlogP: -1.6949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22228  Sterimol/B1: 1.99664  Sterimol/B2: 3.91774  Sterimol/B3: 4.02791
  Sterimol/B4: 4.6038  Sterimol/L: 10.158 
 
 Surface and Volume Properties
  Accessible surface: 351.877  Positive charged surface: 261.835  Negative charged surface: 90.0425  Volume: 168.125
  Hydrophobic surface: 199.319  Hydrophilic surface: 152.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.