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PUBCHEM-ZINC06032451

 MMsINC code: MMs03505176
Type: Neutral
Formula: C13H22N4O4
SMILES:   O=C(NC(C(=O)N)C)C1N(CCC1)C(=O)C(NC(=O)C)C
InChI:   InChI=1/C13H22N4O4/c1-7(11(14)19)16-12(20)10-5-4-6-17(10)13(21)8(2)15-9(3)18/h7-8,10H,4-6H2,1-3H3,(H2,14,19)(H,15,18)(H,16,20)/t7-,8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=73.6995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.343 g/mol  logS: -1.49498  SlogP: -1.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105268  Sterimol/B1: 2.27228  Sterimol/B2: 4.45692  Sterimol/B3: 5.29861
  Sterimol/B4: 6.39193  Sterimol/L: 14.478 
 
 Surface and Volume Properties
  Accessible surface: 554.654  Positive charged surface: 376.628  Negative charged surface: 178.026  Volume: 282.375
  Hydrophobic surface: 322.831  Hydrophilic surface: 231.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.