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ASINEX-ZINC04388918

 MMsINC code: MMs00332444
Type: Neutral
Formula: C13H21N5O
SMILES:   O=C(NC(C)C)CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C13H21N5O/c1-11(2)16-12(19)10-17-6-8-18(9-7-17)13-14-4-3-5-15-13/h3-5,11H,6-10H2,1-2H3,(H,16,19)

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Potential Energy
Epot(MMFF94)=94.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.345 g/mol  logS: -1.69061  SlogP: 0.1232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578746  Sterimol/B1: 2.71524  Sterimol/B2: 3.31001  Sterimol/B3: 4.43407
  Sterimol/B4: 4.92761  Sterimol/L: 17.0652 
 
 Surface and Volume Properties
  Accessible surface: 523.451  Positive charged surface: 433.251  Negative charged surface: 90.2001  Volume: 264.375
  Hydrophobic surface: 411.827  Hydrophilic surface: 111.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00332445
ASINEX-ZINC04388918