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AURORAFEINCHEMIE-ZINC00134538

 MMsINC code: MMs00445940
Type: Neutral
Formula: C9H13N3O2
SMILES:   OC1N(CCc2[nH]cnc2)C(=O)CC1
InChI:   InChI=1/C9H13N3O2/c13-8-1-2-9(14)12(8)4-3-7-5-10-6-11-7/h5-6,8,13H,1-4H2,(H,10,11)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.7803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.222 g/mol  logS: -0.15435  SlogP: -0.10703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621388  Sterimol/B1: 2.81079  Sterimol/B2: 2.82054  Sterimol/B3: 2.96077
  Sterimol/B4: 5.49581  Sterimol/L: 12.7654 
 
 Surface and Volume Properties
  Accessible surface: 400.223  Positive charged surface: 316.863  Negative charged surface: 83.36  Volume: 186.75
  Hydrophobic surface: 272.048  Hydrophilic surface: 128.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00445941
AURORAFEINCHEMIE-ZINC00134538