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ASINEX-ZINC04502938

 MMsINC code: MMs00344614
Type: Neutral
Formula: C10H17N3O2
SMILES:   O=C1NC(=O)CC1N1CCN(CC1)CC
InChI:   InChI=1/C10H17N3O2/c1-2-12-3-5-13(6-4-12)8-7-9(14)11-10(8)15/h8H,2-7H2,1H3,(H,11,14,15)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.265 g/mol  logS: -0.45301  SlogP: -0.961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774986  Sterimol/B1: 2.77133  Sterimol/B2: 3.05986  Sterimol/B3: 3.144
  Sterimol/B4: 4.71771  Sterimol/L: 13.4041 
 
 Surface and Volume Properties
  Accessible surface: 413.424  Positive charged surface: 312.441  Negative charged surface: 100.983  Volume: 203.75
  Hydrophobic surface: 261.391  Hydrophilic surface: 152.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00344615
ASINEX-ZINC04502938