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ASINEX-ZINC00332376

 MMsINC code: MMs00119792
Type: Neutral
Formula: C13H21N5O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCC(C)C)NCC)C
InChI:   InChI=1/C13H21N5O2/c1-5-14-12-15-10-9(18(12)7-6-8(2)3)11(19)16-13(20)17(10)4/h8H,5-7H2,1-4H3,(H,14,15)(H,16,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.9899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.344 g/mol  logS: -3.07915  SlogP: 1.927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833601  Sterimol/B1: 2.33765  Sterimol/B2: 2.93792  Sterimol/B3: 3.60619
  Sterimol/B4: 10.3512  Sterimol/L: 13.6769 
 
 Surface and Volume Properties
  Accessible surface: 527.026  Positive charged surface: 400.227  Negative charged surface: 126.798  Volume: 271.125
  Hydrophobic surface: 318.473  Hydrophilic surface: 208.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.