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NCID-ZINC01651765

 MMsINC code: MMs02291067
Type: Neutral
Formula: C10H15N3O3
SMILES:   O1C(CCC1N1C=CC(=NC1=O)N)(CO)C
InChI:   InChI=1/C10H15N3O3/c1-10(6-14)4-2-8(16-10)13-5-3-7(11)12-9(13)15/h3,5,8,14H,2,4,6H2,1H3,(H2,11,12,15)/t8-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.248 g/mol  logS: -1.20824  SlogP: 0.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132852  Sterimol/B1: 1.99478  Sterimol/B2: 3.46395  Sterimol/B3: 4.2236
  Sterimol/B4: 5.50585  Sterimol/L: 12.9341 
 
 Surface and Volume Properties
  Accessible surface: 422.69  Positive charged surface: 296.262  Negative charged surface: 126.427  Volume: 208.125
  Hydrophobic surface: 233.24  Hydrophilic surface: 189.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.