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NCID-ZINC04983381

 MMsINC code: MMs02423733
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)=41.8673 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: 0.0499459  Sterimol/B1: 2.90969  Sterimol/B2: 3.16167  Sterimol/B3: 3.99816
  Sterimol/B4: 4.83319  Sterimol/L: 13.8501 
 
 Surface and Volume Properties
  Accessible surface: 447.594  Positive charged surface: 328.626  Negative charged surface: 118.969  Volume: 216.25
  Hydrophobic surface: 174.606  Hydrophilic surface: 272.988
 
 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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MMs02423732
NCID-ZINC04983381