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NCID-ZINC01565754

 MMsINC code: MMs02227240
Type: Neutral
Formula: C12H13N5O4
SMILES:   O1C(C2OC2C1n1cc(c2c1ncnc2N)C(=O)N)CO
InChI:   InChI=1/C12H13N5O4/c13-9-6-4(10(14)19)1-17(11(6)16-3-15-9)12-8-7(21-8)5(2-18)20-12/h1,3,5,7-8,12,18H,2H2,(H2,14,19)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=52.6587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.267 g/mol  logS: -2.25412  SlogP: -1.135  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0590245  Sterimol/B1: 3.23189  Sterimol/B2: 3.33629  Sterimol/B3: 4.71316
  Sterimol/B4: 6.30489  Sterimol/L: 13.7881 
 
 Surface and Volume Properties
  Accessible surface: 489.006  Positive charged surface: 330.132  Negative charged surface: 153.663  Volume: 244.75
  Hydrophobic surface: 174.231  Hydrophilic surface: 314.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.