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PUBCHEM-ZINC06521207

 MMsINC code: MMs03779611
Type: Neutral
Formula: C10H15N3O3
SMILES:   O=C1NC(=O)N(C=C1C)C1CC(NC1)CO
InChI:   InChI=1/C10H15N3O3/c1-6-4-13(10(16)12-9(6)15)8-2-7(5-14)11-3-8/h4,7-8,11,14H,2-3,5H2,1H3,(H,12,15,16)/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.248 g/mol  logS: -0.23902  SlogP: -0.8352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131467  Sterimol/B1: 1.99669  Sterimol/B2: 3.36827  Sterimol/B3: 3.40713
  Sterimol/B4: 7.11302  Sterimol/L: 12.1018 
 
 Surface and Volume Properties
  Accessible surface: 417.986  Positive charged surface: 291.07  Negative charged surface: 126.916  Volume: 205.75
  Hydrophobic surface: 228.76  Hydrophilic surface: 189.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03779612
PUBCHEM-ZINC06521207