MMsINC Database Search


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MMsINC code: MMs00499731

Type: Ionized
Formula: C₁₀H₉N₄O₂-

SMILES:

O=C([O-])CC(n1nnnc1)c1ccccc1

InChI:

InChI=1/C10H10N4O2/c15-10(16)6-9(14-7-11-12-13-14)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,15,16)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4364 kcal/mol

Physical Properties
Molecular Weight: 217.208 g/mol	logS: -1.13558	SlogP: -0.502	Reactive groups: 0

Topological Properties
Globularity: 0.251675	Sterimol/B1: 3.31189	Sterimol/B2: 4.04753	Sterimol/B3: 4.36613
Sterimol/B4: 4.42218	Sterimol/L: 11.5368

Surface and Volume Properties
Accessible surface: 403.511	Positive charged surface: 169.418	Negative charged surface: 199.175	Volume: 195.875
Hydrophobic surface: 267.988	Hydrophilic surface: 135.523

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00499730
CHEMBLOCK-ZINC00112503