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PUBCHEM-ZINC05134154

 MMsINC code: MMs03209073
Type: Neutral
Formula: C10H17N7O3
SMILES:   OC1C23N(CC1)C(=NC(C2NC(=N3)N)COC(=O)N)N
InChI:   InChI=1/C10H17N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,18H,1-3H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t4-,5+,6-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=36.3585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.292 g/mol  logS: -0.77074  SlogP: -3.172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208398  Sterimol/B1: 2.88858  Sterimol/B2: 3.62774  Sterimol/B3: 5.4258
  Sterimol/B4: 6.79291  Sterimol/L: 13.1575 
 
 Surface and Volume Properties
  Accessible surface: 485.576  Positive charged surface: 381.569  Negative charged surface: 104.007  Volume: 241.125
  Hydrophobic surface: 132.66  Hydrophilic surface: 352.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.