MMsINC Database Search


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MMsINC code: MMs01085019

Type: Ionized
Formula: C₈H₁₁N₅O₂+2

SMILES:

O=[N+]([O-])c1cc(cc(c1)C(=[NH2+])N)C(=[NH2+])N

InChI:

InChI=1/C8H9N5O2/c9-7(10)4-1-5(8(11)12)3-6(2-4)13(14)15/h1-3H,(H3,9,10)(H3,11,12)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0659 kcal/mol

Physical Properties
Molecular Weight: 209.209 g/mol	logS: -3.03209	SlogP: -3.4764	Reactive groups: 0

Topological Properties
Globularity: 0.0940777	Sterimol/B1: 2.7079	Sterimol/B2: 2.76043	Sterimol/B3: 2.9465
Sterimol/B4: 6.58171	Sterimol/L: 11.2677

Surface and Volume Properties
Accessible surface: 405.228	Positive charged surface: 257.016	Negative charged surface: 148.212	Volume: 187.25
Hydrophobic surface: 76.1472	Hydrophilic surface: 329.0808

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01085018
CHEMSTAR-ZINC03161158