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NCID-ZINC04983383

 MMsINC code: MMs02423737
Type: Ionized
Formula: C9H15N5O4
SMILES:   O1C(CO)C(O)C([O-])C1n1ncc(C(=[NH2+])N)c1N
InChI:   InChI=1/C9H14N5O4/c10-7(11)3-1-13-14(8(3)12)9-6(17)5(16)4(2-15)18-9/h1,4-6,9,15-16H,2,12H2,(H3,10,11)/q-1/p+1/t4-,5+,6-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=50.7472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.25 g/mol  logS: 0.18833  SlogP: -3.9251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786392  Sterimol/B1: 2.76959  Sterimol/B2: 3.93193  Sterimol/B3: 3.98224
  Sterimol/B4: 4.73436  Sterimol/L: 13.1935 
 
 Surface and Volume Properties
  Accessible surface: 439.347  Positive charged surface: 322.93  Negative charged surface: 116.418  Volume: 216
  Hydrophobic surface: 161.835  Hydrophilic surface: 277.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 2
  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: 0
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Parent related molecule:


MMs02423736
NCID-ZINC04983383