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IFLAB-ZINC04123431

 MMsINC code: MMs02019401
Type: Neutral
Formula: C10H16N6O3
SMILES:   O(C)c1nc(nc(N)c1[N+](=O)[O-])N1CCN(CC1)C
InChI:   InChI=1/C10H16N6O3/c1-14-3-5-15(6-4-14)10-12-8(11)7(16(17)18)9(13-10)19-2/h3-6H2,1-2H3,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.277 g/mol  logS: -2.04763  SlogP: -0.2726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464593  Sterimol/B1: 2.91798  Sterimol/B2: 3.32265  Sterimol/B3: 5.03005
  Sterimol/B4: 5.30341  Sterimol/L: 14.1542 
 
 Surface and Volume Properties
  Accessible surface: 483.733  Positive charged surface: 379.739  Negative charged surface: 103.994  Volume: 237.25
  Hydrophobic surface: 292.704  Hydrophilic surface: 191.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02019402
IFLAB-ZINC04123431