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NCID-ZINC04982954

 MMsINC code: MMs02423490
Type: Neutral
Formula: C12H17N5O5
SMILES:   O1CC2OC(OC2C1c1[nH]nc(C(=O)N)c1C(=O)NN)(C)C
InChI:   InChI=1/C12H17N5O5/c1-12(2)21-4-3-20-9(8(4)22-12)6-5(11(19)15-14)7(10(13)18)17-16-6/h4,8-9H,3,14H2,1-2H3,(H2,13,18)(H,15,19)(H,16,17)/t4-,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=114.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.298 g/mol  logS: -2.02047  SlogP: -1.201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294871  Sterimol/B1: 2.45995  Sterimol/B2: 4.51695  Sterimol/B3: 5.63302
  Sterimol/B4: 6.61674  Sterimol/L: 12.4598 
 
 Surface and Volume Properties
  Accessible surface: 510.79  Positive charged surface: 351.955  Negative charged surface: 158.835  Volume: 264.375
  Hydrophobic surface: 176.585  Hydrophilic surface: 334.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.