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PUBCHEM-ZINC05425089

 MMsINC code: MMs03266351
Type: Neutral
Formula: C10H17N5O4
SMILES:   O=C1N=C(NC=2NCC(NC1=2)C(O)C(O)C(O)C)N
InChI:   InChI=1/C10H17N5O4/c1-3(16)6(17)7(18)4-2-12-8-5(13-4)9(19)15-10(11)14-8/h3-4,6-7,13,16-18H,2H2,1H3,(H4,11,12,14,15,19)/t3-,4-,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=104.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.277 g/mol  logS: -0.43643  SlogP: -3.736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165257  Sterimol/B1: 2.40903  Sterimol/B2: 3.24283  Sterimol/B3: 4.43448
  Sterimol/B4: 6.3952  Sterimol/L: 12.8431 
 
 Surface and Volume Properties
  Accessible surface: 440.607  Positive charged surface: 331.012  Negative charged surface: 109.595  Volume: 232.75
  Hydrophobic surface: 156.941  Hydrophilic surface: 283.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.