MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02659744

Type: Ionized
Formula: C₁₂H₈N₅O₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C12H9N5O2/c13-9-8-11(15-5-14-9)17-10(16-8)6-1-3-7(4-2-6)12(18)19/h1-5H,(H,18,19)(H3,13,14,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6967 kcal/mol

Physical Properties
Molecular Weight: 254.229 g/mol	logS: -4.41959	SlogP: -0.0344	Reactive groups: 0

Topological Properties
Globularity: 2.08636e-07	Sterimol/B1: 2.09735	Sterimol/B2: 2.10027	Sterimol/B3: 2.99077
Sterimol/B4: 5.00395	Sterimol/L: 14.8839

Surface and Volume Properties
Accessible surface: 444.449	Positive charged surface: 255.023	Negative charged surface: 189.427	Volume: 222.5
Hydrophobic surface: 180.832	Hydrophilic surface: 263.617

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
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:

MMs02659743
PUBCHEM-ZINC00343559