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ASINEX-ZINC04318058

 MMsINC code: MMs00325465
Type: Neutral
Formula: C14H22N6O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)C)N1CCN(CC1)C)C
InChI:   InChI=1/C14H22N6O3/c1-9(21)8-20-10-11(18(3)14(23)16-12(10)22)15-13(20)19-6-4-17(2)5-7-19/h9,21H,4-8H2,1-3H3,(H,16,22,23)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.369 g/mol  logS: -1.49487  SlogP: -0.4183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988532  Sterimol/B1: 2.07206  Sterimol/B2: 3.33518  Sterimol/B3: 3.92971
  Sterimol/B4: 9.7906  Sterimol/L: 14.4953 
 
 Surface and Volume Properties
  Accessible surface: 543.329  Positive charged surface: 448.491  Negative charged surface: 94.838  Volume: 298.5
  Hydrophobic surface: 358.908  Hydrophilic surface: 184.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00325466
ASINEX-ZINC04318058