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NCID-ZINC01696322

 MMsINC code: MMs02327103
Type: Neutral
Formula: C12H19N5O3
SMILES:   O=C1N(C)C(=O)N(CC(C)=C)C(N)=C1NC(=O)NCC
InChI:   InChI=1/C12H19N5O3/c1-5-14-11(19)15-8-9(13)17(6-7(2)3)12(20)16(4)10(8)18/h2,5-6,13H2,1,3-4H3,(H2,14,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.316 g/mol  logS: -1.16692  SlogP: -0.0966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508011  Sterimol/B1: 2.82046  Sterimol/B2: 3.43389  Sterimol/B3: 3.74338
  Sterimol/B4: 6.44889  Sterimol/L: 15.7341 
 
 Surface and Volume Properties
  Accessible surface: 514.892  Positive charged surface: 374.831  Negative charged surface: 140.061  Volume: 265
  Hydrophobic surface: 297.807  Hydrophilic surface: 217.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.