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PUBCHEM-ZINC05753443

 MMsINC code: MMs03371873
Type: Neutral
Formula: C13H21N5O3
SMILES:   O=C1N(C)C(=O)N(C)C(NC(=O)CN2CCN(CC2)C)=C1
InChI:   InChI=1/C13H21N5O3/c1-15-4-6-18(7-5-15)9-11(19)14-10-8-12(20)17(3)13(21)16(10)2/h8H,4-7,9H2,1-3H3,(H,14,19)

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Potential Energy
Epot(MMFF94)=69.8023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.343 g/mol  logS: -0.67302  SlogP: -1.2848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558485  Sterimol/B1: 2.13418  Sterimol/B2: 2.63243  Sterimol/B3: 4.49444
  Sterimol/B4: 5.41034  Sterimol/L: 16.5331 
 
 Surface and Volume Properties
  Accessible surface: 523.649  Positive charged surface: 437.471  Negative charged surface: 86.1782  Volume: 274.875
  Hydrophobic surface: 401.696  Hydrophilic surface: 121.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03371874
PUBCHEM-ZINC05753443